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Successful Rietveld refinements of seven compounds with the formulae La2Ti(1-x)GaxO(5-x/2), where x = 0.00, 0.20, 0.50, 0.70, 0.90, 0.95 and 1.00, were performed in order to describe the solid solubility between orthorhombic (Pnam) La2TiO5 and monoclinic (P21/c) La4Ga2O9. The relationship between the end-member structures, which are already known, is discussed; the space-group change is a consequence of ordering the oxygen vacancies that become more numerous as Ga is substituted for Ti. The structures of the solid solutions are also described. The lengths of cell edges obey Vegard's rule.
Supporting information
For all compounds, program(s) used to refine structure: Topas Academic v4.1 (Coelho, 2004).
Crystal data top
La2O5Ti | Dx = 5.445 Mg m−3 |
Mr = 405.69 | Cu Kα radiation, λ = 1.5418 Å |
Orthorhombic, Pnam | T = 293 K |
a = 11.00713 (11) Å | Particle morphology: irregular |
b = 11.40018 (11) Å | pale yellow |
c = 3.94377 (4) Å | irregular, ? × ? × ? mm |
V = 494.88 (1) Å3 | Specimen preparation: Prepared at 1573 K |
Z = 4 | |
Data collection top
Bruker AXS D4 Endeavor diffractometer | Data collection mode: reflection |
Radiation source: sealed X-ray tube | Scan method: step |
Graphite, secondary monochromator | 2θmin = 10°, 2θmax = 140°, 2θstep = 0.020° |
Specimen mounting: flat plate | |
Refinement top
Rp = 0.090 | Profile function: TOPAS Fundamental parameters approach |
Rwp = 0.120 | 33 parameters |
Rexp = 0.068 | (Δ/σ)max = 0.001 |
χ2 = 3.112 | Background function: Chebychev polynomial, order 6 |
6501 data points | Preferred orientation correction: none |
Excluded region(s): none | |
Crystal data top
La2O5Ti | V = 494.88 (1) Å3 |
Mr = 405.69 | Z = 4 |
Orthorhombic, Pnam | Cu Kα radiation, λ = 1.5418 Å |
a = 11.00713 (11) Å | T = 293 K |
b = 11.40018 (11) Å | irregular, ? × ? × ? mm |
c = 3.94377 (4) Å | |
Data collection top
Bruker AXS D4 Endeavor diffractometer | Scan method: step |
Specimen mounting: flat plate | 2θmin = 10°, 2θmax = 140°, 2θstep = 0.020° |
Data collection mode: reflection | |
Refinement top
Rp = 0.090 | χ2 = 3.112 |
Rwp = 0.120 | 6501 data points |
Rexp = 0.068 | 33 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | |
La1 | 0.13587 (11) | 0.06177 (11) | 0.25 | 0.521 (15) | |
La2 | 0.40441 (11) | 0.21390 (11) | 0.75 | 0.521 (15) | |
Ti | 0.1937 (3) | 0.3738 (3) | 0.25 | 0.42 (6) | |
O1 | 0.0092 (11) | 0.0997 (11) | 0.75 | 0.46 (9) | |
O2 | 0.2750 (11) | 0.0309 (11) | 0.75 | 0.46 (9) | |
O3 | 0.2388 (10) | 0.3691 (12) | 0.75 | 0.46 (9) | |
O4 | 0.2770 (11) | 0.2270 (12) | 0.25 | 0.46 (9) | |
O5 | 0.0377 (11) | 0.3301 (11) | 0.25 | 0.46 (9) | |
Geometric parameters (Å, º) top
La1—O1 | 2.453 (7) | La2—O4iv | 2.424 (7) |
La1—O2 | 2.521 (8) | La2—O5v | 2.509 (8) |
La1—O4 | 2.442 (13) | La2—O1vi | 2.418 (13) |
La1—O1i | 2.453 (7) | La2—O5vi | 2.509 (8) |
La1—O2i | 2.521 (8) | Ti—O3 | 2.034 (3) |
La1—O3ii | 2.594 (13) | Ti—O4 | 1.908 (14) |
La1—O1iii | 2.437 (12) | Ti—O5 | 1.788 (13) |
La2—O2 | 2.526 (12) | Ti—O3i | 2.034 (3) |
La2—O3 | 2.540 (12) | Ti—O2vii | 1.824 (13) |
La2—O4 | 2.424 (7) | | |
| | | |
O1—La1—O2 | 75.0 (3) | O5v—La2—O5vi | 103.6 (3) |
O1—La1—O4 | 103.0 (3) | O1vi—La2—O5vi | 84.1 (3) |
O1—La1—O1i | 107.0 (3) | O3—Ti—O4 | 81.9 (4) |
O1—La1—O2i | 176.7 (4) | O3—Ti—O5 | 103.1 (3) |
O1—La1—O3ii | 116.8 (3) | O3—Ti—O3i | 151.6 (5) |
O1—La1—O1iii | 76.2 (3) | O2vii—Ti—O3 | 88.8 (4) |
O2—La1—O4 | 73.8 (3) | O4—Ti—O5 | 102.5 (6) |
O1i—La1—O2 | 176.7 (4) | O3i—Ti—O4 | 81.9 (4) |
O2—La1—O2i | 102.9 (3) | O2vii—Ti—O4 | 140.4 (6) |
O2—La1—O3ii | 63.8 (3) | O3i—Ti—O5 | 103.1 (3) |
O1iii—La1—O2 | 107.0 (3) | O2vii—Ti—O5 | 117.1 (6) |
O1i—La1—O4 | 103.0 (3) | O2vii—Ti—O3i | 88.8 (4) |
O2i—La1—O4 | 73.8 (3) | La1—O1—La1iv | 107.0 (5) |
O3ii—La1—O4 | 108.4 (4) | La1—O1—La2viii | 115.2 (3) |
O1iii—La1—O4 | 178.6 (4) | La1—O1—La1ix | 103.8 (4) |
O1i—La1—O2i | 75.0 (3) | La1iv—O1—La2viii | 115.2 (3) |
O1i—La1—O3ii | 116.8 (3) | La1iv—O1—La1ix | 103.8 (4) |
O1i—La1—O1iii | 76.2 (3) | La1ix—O1—La2viii | 110.6 (5) |
O2i—La1—O3ii | 63.8 (3) | La1—O2—La2 | 103.1 (3) |
O1iii—La1—O2i | 107.0 (3) | La1—O2—La1iv | 102.9 (4) |
O1iii—La1—O3ii | 73.1 (4) | La1—O2—Tiii | 104.6 (4) |
O2—La2—O3 | 99.8 (4) | La1iv—O2—La2 | 103.1 (3) |
O2—La2—O4 | 74.0 (3) | La2—O2—Tiii | 134.8 (6) |
O2—La2—O4iv | 74.0 (3) | La1iv—O2—Tiii | 104.6 (4) |
O2—La2—O5v | 99.5 (3) | La2—O3—Ti | 101.2 (4) |
O1vi—La2—O2 | 174.2 (4) | La2—O3—Tiiv | 101.2 (4) |
O2—La2—O5vi | 99.5 (3) | La1vii—O3—La2 | 102.0 (4) |
O3—La2—O4 | 62.7 (3) | Ti—O3—Tiiv | 151.6 (6) |
O3—La2—O4iv | 62.7 (3) | La1vii—O3—Ti | 96.2 (4) |
O3—La2—O5v | 124.0 (3) | La1vii—O3—Tiiv | 96.2 (4) |
O1vi—La2—O3 | 74.4 (4) | La1—O4—La2 | 108.7 (4) |
O3—La2—O5vi | 124.0 (3) | La1—O4—Ti | 111.8 (5) |
O4—La2—O4iv | 108.9 (3) | La1—O4—La2i | 108.7 (4) |
O4—La2—O5v | 73.2 (3) | La2—O4—Ti | 109.4 (4) |
O1vi—La2—O4 | 102.8 (4) | La2—O4—La2i | 108.9 (5) |
O4—La2—O5vi | 171.9 (4) | La2i—O4—Ti | 109.4 (4) |
O4iv—La2—O5v | 171.9 (4) | La2x—O5—Ti | 128.1 (2) |
O1vi—La2—O4iv | 102.8 (4) | La2viii—O5—Ti | 128.1 (2) |
O4iv—La2—O5vi | 73.2 (3) | La2x—O5—La2viii | 103.6 (4) |
O1vi—La2—O5v | 84.1 (3) | | |
| | | |
O1—La1—O2—La2 | −104.4 (4) | O2—La2—O4—La1 | 4.6 (4) |
O4—La1—O2—La2 | 4.3 (3) | O2—La2—O4—Ti | 126.9 (5) |
O1—La1—O4—La2 | 65.2 (5) | O3—La2—O4—La1 | −105.7 (5) |
O1—La1—O4—Ti | −55.6 (3) | O3—La2—O4—Ti | 16.6 (4) |
O2—La1—O4—La2 | −4.7 (4) | O4—Ti—O3—La2 | 17.1 (5) |
O2—La1—O4—Ti | −125.5 (2) | O5—Ti—O3—La2 | 118.2 (5) |
O3—La2—O2—La1 | 53.4 (3) | O3—Ti—O4—La1 | 101.7 (3) |
O4—La2—O2—La1 | −4.4 (3) | O3—Ti—O4—La2 | −18.7 (5) |
O2—La2—O3—Ti | −81.1 (4) | O5—Ti—O4—La1 | 0.00 |
O4—La2—O3—Ti | −14.9 (4) | O5—Ti—O4—La2 | −120.4 (4) |
Symmetry codes: (i) x, y, z−1; (ii) −x+1/2, y−1/2, −z+1; (iii) −x, −y, z−1/2; (iv) x, y, z+1; (v) x+1/2, −y+1/2, −z+1/2; (vi) x+1/2, −y+1/2, −z+3/2; (vii) −x+1/2, y+1/2, −z+1; (viii) x−1/2, −y+1/2, −z+3/2; (ix) −x, −y, z+1/2; (x) x−1/2, −y+1/2, −z+1/2. |
Crystal data top
Ga0.2La2O4.9Ti0.8 | Dx = 5.490 Mg m−3 |
Mr = 408.47 | Cu Kα radiation, λ = 1.5418 Å |
Orthorhombic, Pnam | T = 293 K |
a = 11.04452 (11) Å | Particle morphology: irregular |
b = 11.28420 (11) Å | pale yellow |
c = 3.96519 (4) Å | irregular, ? × ? × ? mm |
V = 494.18 (1) Å3 | Specimen preparation: Prepared at 1573 K |
Z = 4 | |
Data collection top
Bruker AXS D4 Endeavor diffractometer | Data collection mode: reflection |
Radiation source: sealed X-ray tube | Scan method: step |
Graphite, secondary monochromator | 2θmin = 10°, 2θmax = 140°, 2θstep = 0.020° |
Specimen mounting: flat plate | |
Refinement top
Rp = 0.093 | Profile function: TOPAS Fundamental parameters approach |
Rwp = 0.122 | 33 parameters |
Rexp = 0.071 | (Δ/σ)max = 0.001 |
χ2 = 2.955 | Background function: Chebychev polynomial, order 3 |
6501 data points | Preferred orientation correction: none |
Excluded region(s): none | |
Crystal data top
Ga0.2La2O4.9Ti0.8 | V = 494.18 (1) Å3 |
Mr = 408.47 | Z = 4 |
Orthorhombic, Pnam | Cu Kα radiation, λ = 1.5418 Å |
a = 11.04452 (11) Å | T = 293 K |
b = 11.28420 (11) Å | irregular, ? × ? × ? mm |
c = 3.96519 (4) Å | |
Data collection top
Bruker AXS D4 Endeavor diffractometer | Scan method: step |
Specimen mounting: flat plate | 2θmin = 10°, 2θmax = 140°, 2θstep = 0.020° |
Data collection mode: reflection | |
Refinement top
Rp = 0.093 | χ2 = 2.955 |
Rwp = 0.122 | 6501 data points |
Rexp = 0.071 | 33 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | Occ. (<1) |
La1 | 0.13342 (13) | 0.06567 (13) | 0.25 | 1.362 (18) | |
La2 | 0.40586 (13) | 0.21221 (13) | 0.75 | 1.362 (18) | |
Ti | 0.1932 (4) | 0.3730 (4) | 0.25 | 2.10 (9) | 0.8 |
Ga | 0.1932 (4) | 0.3730 (4) | 0.25 | 2.10 (9) | 0.2 |
O1 | 0.0128 (12) | 0.1018 (13) | 0.75 | 1.56 (12) | |
O2 | 0.2731 (12) | 0.0230 (12) | 0.75 | 1.56 (12) | |
O3 | 0.2369 (12) | 0.3761 (14) | 0.75 | 1.56 (12) | 0.9 |
O4 | 0.2828 (12) | 0.2303 (12) | 0.25 | 1.56 (12) | |
O5 | 0.0331 (11) | 0.3339 (12) | 0.25 | 1.56 (12) | |
Geometric parameters (Å, º) top
La1—O1 | 2.423 (8) | La2—O4iv | 2.412 (8) |
La1—O2 | 2.558 (8) | La2—O5v | 2.485 (7) |
La1—O4 | 2.485 (14) | La2—O1vi | 2.408 (14) |
La1—O1i | 2.423 (8) | La2—O5vi | 2.485 (7) |
La1—O2i | 2.558 (8) | Ga—O4 | 1.890 (14) |
La1—O3ii | 2.574 (15) | Ga—O5 | 1.822 (13) |
La1—O1iii | 2.486 (14) | Ga—O2vii | 1.733 (14) |
La2—O2 | 2.590 (14) | Ti—O4 | 1.890 (14) |
La2—O3 | 2.627 (15) | Ti—O5 | 1.822 (13) |
La2—O4 | 2.412 (8) | Ti—O2vii | 1.733 (14) |
| | | |
O1—La1—O2 | 74.3 (3) | O4iv—La2—O5vi | 71.4 (3) |
O1—La1—O4 | 103.8 (4) | O1vi—La2—O5v | 84.6 (4) |
O1—La1—O1i | 109.8 (4) | O5v—La2—O5vi | 105.8 (3) |
O1—La1—O2i | 175.9 (3) | O1vi—La2—O5vi | 84.6 (4) |
O1—La1—O3ii | 116.5 (3) | O4—Ga—O5 | 107.6 (6) |
O1—La1—O1iii | 76.8 (4) | O2vii—Ga—O4 | 136.0 (6) |
O2—La1—O4 | 75.0 (3) | O2vii—Ga—O5 | 116.4 (6) |
O1i—La1—O2 | 175.9 (3) | O4—Ti—O5 | 107.6 (6) |
O2—La1—O2i | 101.6 (3) | O2vii—Ti—O4 | 136.0 (6) |
O2—La1—O3ii | 60.5 (3) | O2vii—Ti—O5 | 116.4 (6) |
O1iii—La1—O2 | 104.4 (4) | La1—O1—La1iv | 109.8 (5) |
O1i—La1—O4 | 103.8 (4) | La1—O1—La2viii | 114.6 (4) |
O2i—La1—O4 | 75.0 (3) | La1—O1—La1ix | 103.3 (4) |
O3ii—La1—O4 | 104.6 (4) | La1iv—O1—La2viii | 114.6 (4) |
O1iii—La1—O4 | 178.9 (4) | La1iv—O1—La1ix | 103.3 (4) |
O1i—La1—O2i | 74.3 (3) | La1ix—O1—La2viii | 110.1 (5) |
O1i—La1—O3ii | 116.5 (3) | La1—O2—La2 | 100.7 (4) |
O1i—La1—O1iii | 76.8 (4) | La1—O2—La1iv | 101.6 (5) |
O2i—La1—O3ii | 60.5 (3) | La1—O2—Tiii | 108.3 (4) |
O1iii—La1—O2i | 104.4 (4) | La1iv—O2—La2 | 100.7 (4) |
O1iii—La1—O3ii | 74.3 (5) | La2—O2—Tiii | 133.1 (7) |
O2—La2—O3 | 100.3 (4) | La1iv—O2—Tiii | 108.3 (4) |
O2—La2—O4 | 75.6 (4) | La1vii—O3—La2 | 100.9 (5) |
O2—La2—O4iv | 75.6 (4) | La1—O4—La2 | 108.1 (4) |
O2—La2—O5v | 98.5 (4) | La1—O4—Ti | 106.8 (6) |
O1vi—La2—O2 | 174.9 (4) | La1—O4—Ga | 106.8 (6) |
O2—La2—O5vi | 98.5 (4) | La1—O4—La2i | 108.1 (4) |
O3—La2—O4 | 62.6 (3) | La2—O4—Ti | 111.5 (4) |
O3—La2—O4iv | 62.6 (3) | La2—O4—Ga | 111.5 (4) |
O3—La2—O5v | 123.3 (3) | La2—O4—La2i | 110.5 (5) |
O1vi—La2—O3 | 74.6 (5) | La2i—O4—Ti | 111.5 (4) |
O3—La2—O5vi | 123.3 (3) | La2i—O4—Ga | 111.5 (4) |
O4—La2—O4iv | 110.5 (4) | La2x—O5—Ti | 126.8 (2) |
O4—La2—O5v | 71.4 (3) | La2viii—O5—Ti | 126.8 (2) |
O1vi—La2—O4 | 101.7 (4) | La2x—O5—Ga | 126.8 (2) |
O4—La2—O5vi | 172.7 (4) | La2viii—O5—Ga | 126.8 (2) |
O4iv—La2—O5v | 172.7 (4) | La2x—O5—La2viii | 105.8 (5) |
O1vi—La2—O4iv | 101.7 (4) | | |
| | | |
O1—La1—O2—La2 | −103.6 (5) | O4—La2—O2—La1 | −6.0 (4) |
O4—La1—O2—La2 | 5.8 (3) | O2—La2—O4—La1 | 6.4 (4) |
O1—La1—O4—La2 | 62.7 (5) | O2—La2—O4—Ti | 123.5 (6) |
O1—La1—O4—Ti | −57.4 (3) | O3—La2—O4—La1 | −103.5 (5) |
O2—La1—O4—La2 | −6.5 (4) | O3—La2—O4—Ti | 13.6 (5) |
O2—La1—O4—Ti | −126.6 (3) | O5—Ti—O4—La1 | 0.00 |
O3—La2—O2—La1 | 52.1 (3) | O5—Ti—O4—La2 | −117.9 (4) |
Symmetry codes: (i) x, y, z−1; (ii) −x+1/2, y−1/2, −z+1; (iii) −x, −y, z−1/2; (iv) x, y, z+1; (v) x+1/2, −y+1/2, −z+1/2; (vi) x+1/2, −y+1/2, −z+3/2; (vii) −x+1/2, y+1/2, −z+1; (viii) x−1/2, −y+1/2, −z+3/2; (ix) −x, −y, z+1/2; (x) x−1/2, −y+1/2, −z+1/2. |
Crystal data top
Ga0.5La2O4.75Ti0.5 | Dx = 5.564 Mg m−3 |
Mr = 412.62 | Cu Kα radiation, λ = 1.5418 Å |
Orthorhombic, Pnam | T = 293 K |
a = 11.09937 (19) Å | Particle morphology: irregular |
b = 11.14255 (17) Å | pale yellow |
c = 3.98321 (5) Å | irregular, ? × ? × ? mm |
V = 492.63 (1) Å3 | Specimen preparation: Prepared at 1573 K |
Z = 4 | |
Data collection top
Bruker AXS D4 Endeavor diffractometer | Data collection mode: reflection |
Radiation source: sealed X-ray tube | Scan method: step |
Graphite, secondary monochromator | 2θmin = 10°, 2θmax = 140°, 2θstep = 0.020° |
Specimen mounting: flat plate | |
Refinement top
Rp = 0.088 | Profile function: TOPAS Fundamental parameters approach |
Rwp = 0.115 | 33 parameters |
Rexp = 0.070 | (Δ/σ)max = 0.001 |
χ2 = 2.713 | Background function: Chebychev polynomial, order 6 |
6501 data points | Preferred orientation correction: none |
Excluded region(s): none | |
Crystal data top
Ga0.5La2O4.75Ti0.5 | V = 492.63 (1) Å3 |
Mr = 412.62 | Z = 4 |
Orthorhombic, Pnam | Cu Kα radiation, λ = 1.5418 Å |
a = 11.09937 (19) Å | T = 293 K |
b = 11.14255 (17) Å | irregular, ? × ? × ? mm |
c = 3.98321 (5) Å | |
Data collection top
Bruker AXS D4 Endeavor diffractometer | Scan method: step |
Specimen mounting: flat plate | 2θmin = 10°, 2θmax = 140°, 2θstep = 0.020° |
Data collection mode: reflection | |
Refinement top
Rp = 0.088 | χ2 = 2.713 |
Rwp = 0.115 | 6501 data points |
Rexp = 0.070 | 33 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | Occ. (<1) |
La1 | 0.12879 (15) | 0.07192 (14) | 0.25 | 0.832 (15) | |
La2 | 0.40711 (14) | 0.20894 (15) | 0.75 | 0.832 (15) | |
Ti | 0.1929 (4) | 0.3739 (4) | 0.25 | 2.11 (9) | 0.5 |
Ga | 0.1929 (4) | 0.3739 (4) | 0.25 | 2.11 (9) | 0.5 |
O1 | 0.0028 (14) | 0.0998 (15) | 0.75 | 1.40 (13) | |
O2 | 0.2714 (14) | 0.0228 (15) | 0.75 | 1.40 (13) | |
O3 | 0.2316 (17) | 0.376 (2) | 0.75 | 1.40 (13) | 0.75 |
O4 | 0.2871 (15) | 0.2393 (14) | 0.25 | 1.40 (13) | |
O5 | 0.0328 (14) | 0.3235 (15) | 0.25 | 1.40 (13) | |
Geometric parameters (Å, º) top
La1—O1 | 2.453 (9) | La2—O4iv | 2.420 (9) |
La1—O2 | 2.602 (10) | La2—O5v | 2.458 (9) |
La1—O4 | 2.562 (16) | La2—O1vi | 2.381 (17) |
La1—O1i | 2.453 (9) | La2—O5vi | 2.458 (9) |
La1—O2i | 2.602 (10) | Ga—O4 | 1.828 (17) |
La1—O3ii | 2.68 (2) | Ga—O5 | 1.864 (16) |
La1—O1iii | 2.407 (16) | Ga—O2vii | 1.706 (17) |
La2—O2 | 2.563 (16) | Ti—O4 | 1.828 (17) |
La2—O3 | 2.69 (2) | Ti—O5 | 1.864 (16) |
La2—O4 | 2.420 (9) | Ti—O2vii | 1.706 (17) |
| | | |
O1—La1—O2 | 75.6 (4) | O4iv—La2—O5vi | 70.5 (4) |
O1—La1—O4 | 107.4 (4) | O1vi—La2—O5v | 83.0 (4) |
O1—La1—O1i | 108.6 (4) | O5v—La2—O5vi | 108.2 (4) |
O1—La1—O2i | 174.1 (5) | O1vi—La2—O5vi | 83.0 (4) |
O1—La1—O3ii | 115.7 (4) | O4—Ga—O5 | 107.3 (8) |
O1—La1—O1iii | 75.8 (4) | O2vii—Ga—O4 | 131.7 (8) |
O2—La1—O4 | 74.7 (4) | O2vii—Ga—O5 | 121.0 (8) |
O1i—La1—O2 | 174.1 (5) | O4—Ti—O5 | 107.3 (8) |
O2—La1—O2i | 99.9 (4) | O2vii—Ti—O4 | 131.7 (8) |
O2—La1—O3ii | 58.4 (4) | O2vii—Ti—O5 | 121.0 (8) |
O1iii—La1—O2 | 101.7 (4) | La1—O1—La1iv | 108.6 (6) |
O1i—La1—O4 | 107.4 (4) | La1—O1—La2viii | 111.6 (5) |
O2i—La1—O4 | 74.7 (4) | La1—O1—La1ix | 104.2 (5) |
O3ii—La1—O4 | 101.3 (6) | La1iv—O1—La2viii | 111.6 (5) |
O1iii—La1—O4 | 174.1 (5) | La1iv—O1—La1ix | 104.2 (5) |
O1i—La1—O2i | 75.6 (4) | La1ix—O1—La2viii | 116.2 (6) |
O1i—La1—O3ii | 115.7 (4) | La1—O2—La2 | 100.8 (5) |
O1i—La1—O1iii | 75.8 (4) | La1—O2—La1iv | 99.9 (5) |
O2i—La1—O3ii | 58.4 (4) | La1—O2—Gaii | 110.2 (5) |
O1iii—La1—O2i | 101.7 (4) | La1iv—O2—La2 | 100.8 (5) |
O1iii—La1—O3ii | 72.7 (6) | La2—O2—Gaii | 130.6 (8) |
O2—La2—O3 | 97.7 (6) | La1iv—O2—Gaii | 110.2 (5) |
O2—La2—O4 | 77.9 (4) | La1vii—O3—La2 | 98.3 (6) |
O2—La2—O4iv | 77.9 (4) | La1—O4—La2 | 106.0 (4) |
O2—La2—O5v | 102.4 (4) | La1—O4—Ga | 101.8 (7) |
O1vi—La2—O2 | 170.5 (5) | La1—O4—Ti | 101.8 (7) |
O2—La2—O5vi | 102.4 (4) | La1—O4—La2i | 106.0 (4) |
O3—La2—O4 | 60.4 (4) | La2—O4—Ga | 115.4 (4) |
O3—La2—O4iv | 60.4 (4) | La2—O4—Ti | 115.4 (4) |
O3—La2—O5v | 120.8 (4) | La2—O4—La2i | 110.8 (7) |
O1vi—La2—O3 | 72.8 (6) | La2i—O4—Ga | 115.4 (4) |
O3—La2—O5vi | 120.8 (4) | La2i—O4—Ti | 115.4 (4) |
O4—La2—O4iv | 110.8 (5) | La2x—O5—Ga | 125.8 (3) |
O4—La2—O5v | 70.5 (4) | La2viii—O5—Ga | 125.8 (3) |
O1vi—La2—O4 | 96.9 (4) | La2x—O5—Ti | 125.8 (3) |
O4—La2—O5vi | 178.7 (4) | La2viii—O5—Ti | 125.8 (3) |
O4iv—La2—O5v | 178.7 (4) | La2x—O5—La2viii | 108.2 (6) |
O1vi—La2—O4iv | 96.9 (4) | | |
| | | |
O1—La1—O2—La2 | −107.0 (6) | O2—La2—O4—La1 | 6.4 (5) |
O4—La1—O2—La2 | 5.9 (4) | O2—La2—O4—Ga | 118.3 (8) |
O1—La1—O4—La2 | 62.8 (6) | O2—La2—O4—Ti | 118.3 (8) |
O1—La1—O4—Ga | −58.3 (4) | O3—La2—O4—La1 | −99.9 (7) |
O1—La1—O4—Ti | −58.3 (4) | O3—La2—O4—Ga | 12.0 (7) |
O2—La1—O4—La2 | −6.4 (5) | O3—La2—O4—Ti | 12.0 (7) |
O2—La1—O4—Ga | −127.5 (3) | O5—Ga—O4—La1 | 0.00 |
O2—La1—O4—Ti | −127.5 (3) | O5—Ga—O4—La2 | −114.3 (6) |
O3—La2—O2—La1 | 51.2 (3) | O5—Ti—O4—La1 | 0.00 |
O4—La2—O2—La1 | −6.2 (4) | O5—Ti—O4—La2 | −114.3 (6) |
Symmetry codes: (i) x, y, z−1; (ii) −x+1/2, y−1/2, −z+1; (iii) −x, −y, z−1/2; (iv) x, y, z+1; (v) x+1/2, −y+1/2, −z+1/2; (vi) x+1/2, −y+1/2, −z+3/2; (vii) −x+1/2, y+1/2, −z+1; (viii) x−1/2, −y+1/2, −z+3/2; (ix) −x, −y, z+1/2; (x) x−1/2, −y+1/2, −z+1/2. |
Crystal data top
Ga0.7La2O4.65Ti0.3 | Dx = 5.617 Mg m−3 |
Mr = 415.39 | Cu Kα radiation, λ = 1.5418 Å |
Orthorhombic, Pnam | T = 293 K |
a = 11.13674 (16) Å | Particle morphology: irregular |
b = 11.06383 (15) Å | pale yellow |
c = 3.98631 (5) Å | irregular, ? × ? × ? mm |
V = 491.17 (1) Å3 | Specimen preparation: Prepared at 1573 K |
Z = 4 | |
Data collection top
Bruker AXS D4 Endeavor diffractometer | Data collection mode: reflection |
Radiation source: sealed X-ray tube | Scan method: step |
Graphite, secondary monochromator | 2θmin = 10°, 2θmax = 140°, 2θstep = 0.020° |
Specimen mounting: flat plate | |
Refinement top
Rp = 0.082 | Profile function: TOPAS Fundamental parameters approach |
Rwp = 0.105 | 33 parameters |
Rexp = 0.056 | (Δ/σ)max = 0.001 |
χ2 = 3.467 | Background function: Chebychev polynomial, order 6 |
6501 data points | Preferred orientation correction: none |
Excluded region(s): none | |
Crystal data top
Ga0.7La2O4.65Ti0.3 | V = 491.17 (1) Å3 |
Mr = 415.39 | Z = 4 |
Orthorhombic, Pnam | Cu Kα radiation, λ = 1.5418 Å |
a = 11.13674 (16) Å | T = 293 K |
b = 11.06383 (15) Å | irregular, ? × ? × ? mm |
c = 3.98631 (5) Å | |
Data collection top
Bruker AXS D4 Endeavor diffractometer | Scan method: step |
Specimen mounting: flat plate | 2θmin = 10°, 2θmax = 140°, 2θstep = 0.020° |
Data collection mode: reflection | |
Refinement top
Rp = 0.082 | χ2 = 3.467 |
Rwp = 0.105 | 6501 data points |
Rexp = 0.056 | 33 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | Occ. (<1) |
La1 | 0.12653 (14) | 0.07551 (12) | 0.25 | 1.547 (18) | |
La2 | 0.40823 (14) | 0.20500 (15) | 0.75 | 1.547 (18) | |
Ti | 0.1895 (3) | 0.3746 (4) | 0.25 | 3.00 (8) | 0.3 |
Ga | 0.1895 (3) | 0.3746 (4) | 0.25 | 3.00 (8) | 0.7 |
O1 | 0.0034 (13) | 0.1026 (15) | 0.75 | 1.93 (13) | |
O2 | 0.2598 (14) | 0.0303 (14) | 0.75 | 1.93 (13) | |
O3 | 0.2375 (19) | 0.382 (2) | 0.75 | 1.93 (13) | 0.65 |
O4 | 0.2859 (14) | 0.2383 (13) | 0.25 | 1.93 (13) | |
O5 | 0.0388 (13) | 0.3231 (14) | 0.25 | 1.93 (13) | |
Geometric parameters (Å, º) top
La1—O1 | 2.438 (8) | La2—O4iv | 2.442 (9) |
La1—O2 | 2.535 (10) | La2—O5v | 2.487 (9) |
La1—O4 | 2.529 (15) | La2—O1vi | 2.378 (16) |
La1—O5 | 2.908 (15) | La2—O5vi | 2.487 (9) |
La1—O1i | 2.438 (8) | Ga—O4 | 1.851 (15) |
La1—O2i | 2.535 (10) | Ga—O5 | 1.772 (15) |
La1—O3ii | 2.62 (2) | Ga—O2vii | 1.813 (16) |
La1—O1iii | 2.445 (16) | Ti—O4 | 1.851 (15) |
La2—O2 | 2.543 (16) | Ti—O5 | 1.772 (15) |
La2—O3 | 2.73 (2) | Ti—O2vii | 1.813 (16) |
La2—O4 | 2.442 (9) | | |
| | | |
O1—La1—O2 | 73.2 (4) | O4iv—La2—O5v | 177.7 (5) |
O1—La1—O4 | 107.9 (4) | O1vi—La2—O4iv | 96.5 (4) |
O1—La1—O5 | 72.3 (4) | O4iv—La2—O5vi | 72.0 (4) |
O1—La1—O1i | 109.7 (4) | O1vi—La2—O5v | 81.5 (4) |
O1—La1—O2i | 175.2 (5) | O5v—La2—O5vi | 106.6 (4) |
O1—La1—O3ii | 115.2 (4) | O1vi—La2—O5vi | 81.5 (4) |
O1—La1—O1iii | 76.5 (4) | O4—Ga—O5 | 106.7 (7) |
O2—La1—O4 | 74.3 (4) | O2vii—Ga—O4 | 126.4 (7) |
O2—La1—O5 | 112.5 (4) | O2vii—Ga—O5 | 126.9 (7) |
O1i—La1—O2 | 175.2 (5) | O4—Ti—O5 | 106.7 (7) |
O2—La1—O2i | 103.7 (4) | O2vii—Ti—O4 | 126.4 (7) |
O2—La1—O3ii | 60.1 (4) | O2vii—Ti—O5 | 126.9 (7) |
O1iii—La1—O2 | 100.8 (4) | La1iv—O1—La2viii | 111.2 (4) |
O4—La1—O5 | 64.2 (4) | La1iv—O1—La1ix | 103.5 (5) |
O1i—La1—O4 | 107.9 (4) | La1ix—O1—La2viii | 117.2 (6) |
O2i—La1—O4 | 74.3 (4) | La1—O1—La1iv | 109.7 (6) |
O3ii—La1—O4 | 100.2 (6) | La1—O1—La2viii | 111.2 (4) |
O1iii—La1—O4 | 171.7 (5) | La1—O1—La1ix | 103.5 (5) |
O1i—La1—O5 | 72.3 (4) | La1—O2—La2 | 103.3 (4) |
O2i—La1—O5 | 112.5 (4) | La1—O2—La1iv | 103.7 (6) |
O3ii—La1—O5 | 164.4 (6) | La1—O2—Gaii | 111.7 (5) |
O1iii—La1—O5 | 124.1 (5) | La1iv—O2—Gaii | 111.7 (5) |
O1i—La1—O2i | 73.2 (4) | La1iv—O2—La2 | 103.3 (4) |
O1i—La1—O3ii | 115.2 (4) | La2—O2—Gaii | 121.3 (8) |
O1i—La1—O1iii | 76.5 (4) | La1vii—O3—La2 | 100.6 (7) |
O2i—La1—O3ii | 60.1 (4) | La1—O4—La2 | 106.5 (4) |
O1iii—La1—O2i | 100.8 (4) | La1—O4—Ga | 100.0 (7) |
O1iii—La1—O3ii | 71.6 (6) | La1—O4—Ti | 100.0 (7) |
O2—La2—O3 | 95.3 (6) | La2—O4—La2i | 109.4 (6) |
O2—La2—O4 | 75.7 (4) | La2i—O4—Ga | 116.5 (4) |
O2—La2—O4iv | 75.7 (4) | La2i—O4—Ti | 116.5 (4) |
O2—La2—O5v | 106.6 (4) | La2—O4—Ga | 116.5 (4) |
O1vi—La2—O2 | 165.9 (5) | La2—O4—Ti | 116.5 (4) |
O2—La2—O5vi | 106.6 (4) | La1—O4—La2i | 106.5 (4) |
O3—La2—O4 | 60.2 (3) | La1—O5—Ga | 89.1 (6) |
O3—La2—O4iv | 60.2 (3) | La1—O5—Ti | 89.1 (6) |
O3—La2—O5v | 119.8 (4) | La2viii—O5—Ga | 126.4 (3) |
O1vi—La2—O3 | 70.6 (6) | La2x—O5—Ti | 126.4 (3) |
O3—La2—O5vi | 119.8 (4) | La2viii—O5—Ti | 126.4 (3) |
O4—La2—O4iv | 109.4 (4) | La2x—O5—La2viii | 106.6 (5) |
O4—La2—O5v | 72.0 (4) | La1—O5—La2x | 94.5 (4) |
O1vi—La2—O4 | 96.5 (4) | La1—O5—La2viii | 94.5 (4) |
O4—La2—O5vi | 177.7 (5) | La2x—O5—Ga | 126.4 (3) |
| | | |
O1—La1—O2—La2 | −111.3 (6) | O4—La1—O5—Ga | 0.00 |
O4—La1—O2—La2 | 3.4 (4) | O3—La2—O2—La1 | 53.9 (4) |
O5—La1—O2—La2 | −49.4 (5) | O4—La2—O2—La1 | −3.5 (4) |
O1—La1—O4—La2 | 62.4 (6) | O2—La2—O4—La1 | 3.6 (4) |
O1—La1—O4—Ga | −59.2 (3) | O2—La2—O4—Ga | 114.0 (7) |
O2—La1—O4—La2 | −3.6 (4) | O3—La2—O4—La1 | −101.3 (7) |
O2—La1—O4—Ga | −125.2 (3) | O3—La2—O4—Ga | 9.2 (7) |
O5—La1—O4—La2 | 121.7 (4) | O5—Ga—O4—La1 | 0.00 |
O5—La1—O4—Ga | 0.00 | O5—Ga—O4—La2 | −114.2 (6) |
O1—La1—O5—Ga | 120.9 (3) | O4—Ga—O5—La1 | 0.00 |
O2—La1—O5—Ga | 58.3 (3) | | |
Symmetry codes: (i) x, y, z−1; (ii) −x+1/2, y−1/2, −z+1; (iii) −x, −y, z−1/2; (iv) x, y, z+1; (v) x+1/2, −y+1/2, −z+1/2; (vi) x+1/2, −y+1/2, −z+3/2; (vii) −x+1/2, y+1/2, −z+1; (viii) x−1/2, −y+1/2, −z+3/2; (ix) −x, −y, z+1/2; (x) x−1/2, −y+1/2, −z+1/2. |
Crystal data top
Ga0.9La2O4.55Ti0.1 | Dx = 5.665 Mg m−3 |
Mr = 418.16 | Cu Kα radiation, λ = 1.5418 Å |
Orthorhombic, Pnam | T = 293 K |
a = 11.17394 (16) Å | Particle morphology: irregular |
b = 10.99713 (14) Å | pale yellow |
c = 3.98992 (5) Å | irregular, ? × ? × ? mm |
V = 490.29 (1) Å3 | Specimen preparation: Prepared at 1573 K |
Z = 4 | |
Data collection top
Bruker AXS D4 Endeavor diffractometer | Data collection mode: reflection |
Radiation source: sealed X-ray tube | Scan method: step |
Graphite, secondary monochromator | 2θmin = 10°, 2θmax = 140°, 2θstep = 0.020° |
Specimen mounting: flat plate | |
Refinement top
Rp = 0.084 | Profile function: TOPAS Fundamental parameters approach |
Rwp = 0.109 | 33 parameters |
Rexp = 0.057 | (Δ/σ)max = 0.001 |
χ2 = 3.709 | Background function: Chebychev polynomial, order 6 |
6501 data points | Preferred orientation correction: none |
Excluded region(s): none | |
Crystal data top
Ga0.9La2O4.55Ti0.1 | V = 490.29 (1) Å3 |
Mr = 418.16 | Z = 4 |
Orthorhombic, Pnam | Cu Kα radiation, λ = 1.5418 Å |
a = 11.17394 (16) Å | T = 293 K |
b = 10.99713 (14) Å | irregular, ? × ? × ? mm |
c = 3.98992 (5) Å | |
Data collection top
Bruker AXS D4 Endeavor diffractometer | Scan method: step |
Specimen mounting: flat plate | 2θmin = 10°, 2θmax = 140°, 2θstep = 0.020° |
Data collection mode: reflection | |
Refinement top
Rp = 0.084 | χ2 = 3.709 |
Rwp = 0.109 | 6501 data points |
Rexp = 0.057 | 33 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | Occ. (<1) |
La1 | 0.12417 (14) | 0.07811 (11) | 0.25 | 1.468 (19) | |
La2 | 0.40848 (14) | 0.20266 (13) | 0.75 | 1.468 (19) | |
Ti | 0.1890 (3) | 0.3739 (4) | 0.25 | 3.02 (8) | 0.1 |
Ga | 0.1890 (3) | 0.3739 (4) | 0.25 | 3.02 (8) | 0.9 |
O1 | 0.0026 (12) | 0.1037 (14) | 0.75 | 1.71 (13) | |
O2 | 0.2631 (13) | 0.0298 (13) | 0.75 | 1.71 (13) | |
O3 | 0.235 (2) | 0.387 (3) | 0.75 | 1.71 (13) | 0.55 |
O4 | 0.2866 (14) | 0.2393 (13) | 0.25 | 1.71 (13) | |
O5 | 0.0350 (13) | 0.3251 (13) | 0.25 | 1.71 (13) | |
Geometric parameters (Å, º) top
La1—O1 | 2.430 (8) | La2—O4 | 2.449 (9) |
La1—O2 | 2.583 (9) | La2—O4iv | 2.449 (9) |
La1—O4 | 2.537 (15) | La2—O5v | 2.464 (9) |
La1—O5 | 2.893 (14) | La2—O1vi | 2.375 (15) |
La1—Ti | 3.333 (4) | La2—O5vi | 2.464 (9) |
La1—O1i | 2.430 (8) | Ga—O4 | 1.839 (15) |
La1—O2i | 2.583 (9) | Ga—O5 | 1.803 (15) |
La1—O3ii | 2.63 (3) | Ga—O2vii | 1.796 (15) |
La1—O1iii | 2.450 (15) | Ti—O4 | 1.839 (15) |
La2—O2 | 2.501 (14) | Ti—O5 | 1.803 (15) |
La2—O3 | 2.81 (3) | Ti—O2vii | 1.796 (15) |
| | | |
O1—La1—O2 | 74.1 (4) | O1vi—La2—O4 | 95.7 (4) |
O1—La1—O4 | 108.6 (4) | O4—La2—O5vi | 177.5 (5) |
O1—La1—O5 | 72.5 (4) | O4iv—La2—O5v | 177.5 (5) |
Ti—La1—O1 | 90.5 (4) | O1vi—La2—O4iv | 95.7 (4) |
O1—La1—O1i | 110.4 (4) | O4iv—La2—O5vi | 71.3 (4) |
O1—La1—O2i | 173.7 (4) | O1vi—La2—O5v | 81.8 (4) |
O1—La1—O3ii | 115.3 (4) | O5v—La2—O5vi | 108.1 (4) |
O1—La1—O1iii | 76.8 (4) | O1vi—La2—O5vi | 81.8 (4) |
O2—La1—O4 | 73.4 (4) | O4—Ga—O5 | 109.1 (7) |
O2—La1—O5 | 113.6 (3) | O2vii—Ga—O4 | 126.3 (7) |
Ti—La1—O2 | 94.0 (3) | O2vii—Ga—O5 | 124.7 (7) |
O1i—La1—O2 | 173.7 (4) | La1—Ti—O4 | 48.9 (5) |
O2—La1—O2i | 101.1 (4) | La1—Ti—O5 | 60.1 (5) |
O2—La1—O3ii | 58.3 (4) | La1—Ti—O2vii | 175.2 (5) |
O1iii—La1—O2 | 100.4 (4) | O4—Ti—O5 | 109.1 (7) |
O4—La1—O5 | 65.8 (4) | O2vii—Ti—O4 | 126.3 (7) |
Ti—La1—O4 | 33.1 (3) | O2vii—Ti—O5 | 124.7 (7) |
O1i—La1—O4 | 108.6 (4) | La1viii—O1—La2ix | 118.4 (5) |
O2i—La1—O4 | 73.4 (4) | La1—O1—La2ix | 110.6 (4) |
O3ii—La1—O4 | 97.5 (7) | La1—O1—La1viii | 103.2 (4) |
O1iii—La1—O4 | 169.6 (5) | La1—O1—La1iv | 110.4 (5) |
Ti—La1—O5 | 32.7 (3) | La1iv—O1—La1viii | 103.2 (4) |
O1i—La1—O5 | 72.5 (4) | La1iv—O1—La2ix | 110.6 (4) |
O2i—La1—O5 | 113.6 (3) | La1—O2—Gaii | 112.1 (4) |
O3ii—La1—O5 | 163.3 (7) | La1—O2—La1iv | 101.1 (5) |
O1iii—La1—O5 | 124.5 (4) | La1—O2—La2 | 103.5 (4) |
Ti—La1—O1i | 90.5 (4) | La1iv—O2—Gaii | 112.1 (4) |
Ti—La1—O2i | 94.0 (3) | La1iv—O2—La2 | 103.5 (4) |
Ti—La1—O1iii | 157.2 (3) | La2—O2—Gaii | 122.2 (7) |
O1i—La1—O2i | 74.1 (4) | La1vii—O3—La2 | 99.5 (7) |
O1i—La1—O3ii | 115.3 (4) | La1—O4—Ti | 97.9 (6) |
O1i—La1—O1iii | 76.8 (4) | La1—O4—La2 | 106.4 (4) |
O2i—La1—O3ii | 58.3 (4) | La1—O4—Ga | 97.9 (6) |
O1iii—La1—O2i | 100.4 (4) | La2i—O4—Ti | 117.5 (4) |
O1iii—La1—O3ii | 72.1 (7) | La2—O4—Ti | 117.5 (4) |
O2—La2—O3 | 95.8 (7) | La1—O4—La2i | 106.4 (4) |
O2—La2—O4 | 76.3 (4) | La2—O4—Ga | 117.5 (4) |
O2—La2—O4iv | 76.3 (4) | La2—O4—La2i | 109.1 (6) |
O2—La2—O5v | 106.2 (4) | La2i—O4—Ga | 117.5 (4) |
O1vi—La2—O2 | 165.8 (5) | La1—O5—Ti | 87.2 (5) |
O2—La2—O5vi | 106.2 (4) | La1—O5—Ga | 87.2 (5) |
O3—La2—O4 | 59.8 (4) | La2x—O5—La2ix | 108.1 (5) |
O3—La2—O4iv | 59.8 (4) | La1—O5—La2x | 94.7 (4) |
O3—La2—O5v | 119.1 (4) | La1—O5—La2ix | 94.7 (4) |
O1vi—La2—O3 | 70.0 (7) | La2x—O5—Ga | 125.8 (3) |
O3—La2—O5vi | 119.1 (4) | La2ix—O5—Ga | 125.8 (3) |
O4—La2—O4iv | 109.1 (4) | La2x—O5—Ti | 125.8 (3) |
O4—La2—O5v | 71.3 (4) | La2ix—O5—Ti | 125.8 (3) |
| | | |
O1—La1—O2—La2 | −111.3 (5) | O4—La1—O5—Ga | 0.00 |
O4—La1—O2—La2 | 4.3 (4) | O3—La2—O2—La1 | 52.6 (3) |
O5—La1—O2—La2 | −49.1 (5) | O4—La2—O2—La1 | −4.4 (4) |
O1—La1—O4—La2 | 61.8 (6) | O2—La2—O4—La1 | 4.5 (4) |
O1—La1—O4—Ga | −60.0 (3) | O2—La2—O4—Ga | 113.0 (8) |
O2—La1—O4—La2 | −4.4 (4) | O3—La2—O4—La1 | −100.6 (8) |
O2—La1—O4—Ga | −126.3 (3) | O3—La2—O4—Ga | 7.8 (8) |
O5—La1—O4—La2 | 121.9 (4) | O5—Ga—O4—La1 | 0.00 |
O5—La1—O4—Ga | 0.00 | O5—Ga—O4—La2 | −113.3 (6) |
O1—La1—O5—Ga | 120.6 (3) | O4—Ga—O5—La1 | 0.00 |
O2—La1—O5—Ga | 57.4 (3) | | |
Symmetry codes: (i) x, y, z−1; (ii) −x+1/2, y−1/2, −z+1; (iii) −x, −y, z−1/2; (iv) x, y, z+1; (v) x+1/2, −y+1/2, −z+1/2; (vi) x+1/2, −y+1/2, −z+3/2; (vii) −x+1/2, y+1/2, −z+1; (viii) −x, −y, z+1/2; (ix) x−1/2, −y+1/2, −z+3/2; (x) x−1/2, −y+1/2, −z+1/2. |
Crystal data top
Ga1.90La4O9.05Ti0.10 | Z = 4 |
Mr = 837.68 | Dx = 5.674 Mg m−3 |
Monoclinic, P21/c | Cu Kα radiation, λ = 1.5418 Å |
a = 7.98014 (9) Å | T = 293 K |
b = 11.19613 (14) Å | Particle morphology: irregular |
c = 11.64676 (14) Å | pale yellow |
β = 109.5310 (9)° | irregular, ? × ? × ? mm |
V = 980.72 (2) Å3 | Specimen preparation: Prepared at 1573 K |
Data collection top
Bruker AXS D4 Endeavor diffractometer | Data collection mode: reflection |
Radiation source: sealed X-ray tube | Scan method: step |
Graphite, secondary monochromator | 2θmin = 10°, 2θmax = 140°, 2θstep = 0.020° |
Specimen mounting: flat plate | |
Refinement top
Rp = 0.067 | Profile function: TOPAS Fundamental parameters approach |
Rwp = 0.090 | 63 parameters |
Rexp = 0.055 | (Δ/σ)max = 0.001 |
χ2 = 2.654 | Background function: Chebychev polynomial, order 6 |
6501 data points | Preferred orientation correction: none |
Excluded region(s): none | |
Crystal data top
Ga1.90La4O9.05Ti0.10 | β = 109.5310 (9)° |
Mr = 837.68 | V = 980.72 (2) Å3 |
Monoclinic, P21/c | Z = 4 |
a = 7.98014 (9) Å | Cu Kα radiation, λ = 1.5418 Å |
b = 11.19613 (14) Å | T = 293 K |
c = 11.64676 (14) Å | irregular, ? × ? × ? mm |
Data collection top
Bruker AXS D4 Endeavor diffractometer | Scan method: step |
Specimen mounting: flat plate | 2θmin = 10°, 2θmax = 140°, 2θstep = 0.020° |
Data collection mode: reflection | |
Refinement top
Rp = 0.067 | χ2 = 2.654 |
Rwp = 0.090 | 6501 data points |
Rexp = 0.055 | 63 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | Occ. (<1) |
La2a | 0.5232 (4) | 0.5982 (3) | 0.7879 (2) | 0.578 (16) | |
La2b | 0.0249 (5) | 0.5853 (2) | 0.8080 (2) | 0.578 (16) | |
La1a | 0.3341 (4) | 0.6243 (3) | 0.4260 (3) | 0.578 (16) | |
La1b | 0.8366 (5) | 0.6230 (3) | 0.4170 (3) | 0.578 (16) | |
Ga1a | 0.2154 (8) | 0.6912 (6) | 0.1299 (5) | 1.10 (7) | 0.95 |
Ti1a | 0.2154 (8) | 0.6912 (6) | 0.1299 (5) | 1.10 (7) | 0.05 |
Ga1b | 0.6555 (8) | 0.6872 (6) | 0.1195 (6) | 1.10 (7) | 0.95 |
Ti1b | 0.6555 (8) | 0.6872 (6) | 0.1195 (6) | 1.10 (7) | 0.05 |
O4a | 0.791 (4) | 0.723 (3) | 0.758 (3) | 0.69 (14) | |
O4b | 0.242 (4) | 0.712 (3) | 0.760 (3) | 0.69 (14) | |
O5a | 0.228 (4) | 0.537 (3) | 0.192 (2) | 0.69 (14) | |
O2a | 0.078 (4) | 0.726 (3) | 0.976 (2) | 0.69 (14) | |
O3a | 0.406 (4) | 0.741 (2) | 0.107 (2) | 0.69 (14) | |
O2b | 0.627 (4) | 0.740 (3) | 0.962 (2) | 0.69 (14) | |
O5b | 0.700 (4) | 0.537 (3) | 0.159 (2) | 0.69 (14) | |
O1a | 0.073 (5) | −0.509 (3) | 0.398 (3) | 0.69 (14) | |
O1b | 0.568 (5) | 0.518 (2) | 0.388 (3) | 0.69 (14) | |
O3v | 0.9332 | 0.7476 | 0.1171 | 0.69 (14) | 0.05 |
Geometric parameters (Å, º) top
La1A—O1B | 2.38 (4) | La2B—O4Aviii | 2.34 (3) |
La1A—O5A | 2.75 (2) | La2B—O1Aix | 2.42 (3) |
La1A—O1Ai | 2.49 (4) | La2B—O5Ax | 2.44 (3) |
La1A—O1Bii | 2.59 (3) | La2B—O5Bii | 2.51 (3) |
La1A—O2Aiii | 2.85 (3) | La2B—O3Vxi | 2.8091 |
La1A—O2Biii | 2.70 (3) | Ga1A—O3A | 1.72 (3) |
La1A—O4Biii | 2.59 (3) | Ga1A—O5A | 1.86 (3) |
La1A—O3Aiv | 2.50 (2) | Ga1A—O2Axii | 1.80 (2) |
La1B—O1B | 2.37 (4) | Ga1A—O4Biii | 1.82 (3) |
La1B—O1Av | 2.46 (4) | Ga1B—O3A | 2.04 (3) |
La1B—O1Avi | 2.40 (3) | Ga1B—O5B | 1.75 (3) |
La1B—O2Biii | 2.45 (3) | Ga1B—O2Bxii | 1.87 (2) |
La1B—O4Aiii | 2.47 (3) | Ga1B—O4Aiii | 1.90 (3) |
La1B—O3Viv | 2.6312 | Ti1A—O3A | 1.72 (3) |
La1B—O2Avii | 2.48 (3) | Ti1A—O5A | 1.86 (3) |
La2A—O2B | 2.49 (3) | Ti1A—O3Vviii | 2.2952 |
La2A—O4A | 2.67 (3) | Ti1A—O2Axii | 1.80 (2) |
La2A—O4B | 2.51 (3) | Ti1A—O4Biii | 1.82 (3) |
La2A—O1Bii | 2.33 (3) | Ti1B—O3A | 2.04 (3) |
La2A—O5Aii | 2.45 (3) | Ti1B—O5B | 1.75 (3) |
La2A—O5Bii | 2.57 (3) | Ti1B—O3V | 2.3261 |
La2A—O3Aiv | 2.69 (2) | Ti1B—O2Bxii | 1.87 (2) |
La2B—O2A | 2.44 (3) | Ti1B—O4Aiii | 1.90 (3) |
La2B—O4B | 2.44 (3) | | |
| | | |
O1B—La1A—O5A | 68.8 (11) | O2Axii—Ga1A—O5A | 121.5 (13) |
O1Ai—La1A—O1B | 110.5 (10) | O4Biii—Ga1A—O5A | 104.7 (12) |
O1B—La1A—O1Bii | 79.1 (11) | O2Axii—Ga1A—O4Biii | 124.2 (14) |
O1B—La1A—O2Aiii | 173.8 (10) | O3A—Ga1B—O5B | 114.3 (13) |
O1B—La1A—O2Biii | 67.5 (10) | O2Bxii—Ga1B—O3A | 92.4 (12) |
O1B—La1A—O4Biii | 105.1 (10) | O3A—Ga1B—O4Aiii | 99.7 (12) |
O1B—La1A—O3Aiv | 119.1 (11) | O2Bxii—Ga1B—O5B | 120.7 (13) |
O1Ai—La1A—O5A | 72.0 (10) | O4Aiii—Ga1B—O5B | 106.1 (13) |
O1Bii—La1A—O5A | 121.2 (9) | O2Bxii—Ga1B—O4Aiii | 120.9 (14) |
O2Aiii—La1A—O5A | 114.1 (8) | O2Axii—Ti1A—O3A | 92.9 (13) |
O2Biii—La1A—O5A | 108.5 (9) | O3A—Ti1A—O4Biii | 94.2 (13) |
O4Biii—La1A—O5A | 66.1 (9) | O3Vviii—Ti1A—O5A | 101.82 |
O3Aiv—La1A—O5A | 163.6 (9) | O2Axii—Ti1A—O5A | 121.5 (13) |
O1Ai—La1A—O1Bii | 75.3 (11) | O4Biii—Ti1A—O5A | 104.7 (12) |
O1Ai—La1A—O2Aiii | 75.8 (10) | O2Axii—Ti1A—O3Vviii | 67.59 |
O1Ai—La1A—O2Biii | 177.3 (10) | O3Vviii—Ti1A—O4Biii | 74.25 |
O1Ai—La1A—O4Biii | 108.1 (10) | O2Axii—Ti1A—O4Biii | 124.2 (14) |
O1Ai—La1A—O3Aiv | 114.7 (11) | O3A—Ti1A—O5A | 115.1 (13) |
O1Bii—La1A—O2Aiii | 103.1 (10) | O3A—Ti1A—O3Vviii | 143.03 |
O1Bii—La1A—O2Biii | 102.3 (10) | O2Bxii—Ti1B—O3A | 92.4 (12) |
O1Bii—La1A—O4Biii | 172.8 (9) | O3A—Ti1B—O4Aiii | 99.7 (12) |
O1Bii—La1A—O3Aiv | 75.3 (8) | O3V—Ti1B—O5B | 99.92 |
O2Aiii—La1A—O2Biii | 106.3 (10) | O2Bxii—Ti1B—O5B | 120.7 (13) |
O2Aiii—La1A—O4Biii | 72.1 (9) | O4Aiii—Ti1B—O5B | 106.1 (13) |
O2Aiii—La1A—O3Aiv | 56.7 (9) | O3A—Ti1B—O5B | 114.3 (13) |
O2Biii—La1A—O4Biii | 74.5 (9) | O3A—Ti1B—O3V | 145.59 |
O2Biii—La1A—O3Aiv | 65.6 (9) | O2Bxii—Ti1B—O4Aiii | 120.9 (14) |
O3Aiv—La1A—O4Biii | 97.5 (8) | O3V—Ti1B—O4Aiii | 65.33 |
O1Av—La1B—O1B | 111.9 (10) | O2Bxii—Ti1B—O3V | 72.53 |
O1Avi—La1B—O1B | 81.5 (12) | La1Bxiii—O1A—La1Bvi | 104.4 (14) |
O1B—La1B—O2Biii | 72.0 (11) | La1Bxiii—O1A—La2Bix | 107.3 (14) |
O1B—La1B—O4Aiii | 109.9 (11) | La1Bvi—O1A—La2Bix | 127.2 (10) |
O1B—La1B—O3Viv | 112.51 | La1Axiv—O1A—La2Bix | 108.7 (14) |
O1B—La1B—O2Avii | 163.7 (11) | La1Axiv—O1A—La1Bvi | 102.3 (13) |
O1Av—La1B—O1Avi | 75.5 (12) | La1Axiv—O1A—La1Bxiii | 105.1 (8) |
O1Av—La1B—O2Biii | 172.7 (10) | La1Aii—O1B—La1B | 100.4 (13) |
O1Av—La1B—O4Aiii | 106.1 (11) | La1B—O1B—La2Aii | 113.9 (16) |
O1Av—La1B—O3Viv | 113.79 | La1Aii—O1B—La2Aii | 108.1 (8) |
O1Av—La1B—O2Avii | 83.5 (11) | La1A—O1B—La2Aii | 114.2 (16) |
O1Avi—La1B—O2Biii | 99.5 (10) | La1A—O1B—La1B | 117.0 (10) |
O1Avi—La1B—O4Aiii | 166.1 (11) | La1A—O1B—La1Aii | 100.8 (13) |
O1Avi—La1B—O3Viv | 65.56 | La2B—O2A—Ga1Axv | 122.9 (16) |
O1Avi—La1B—O2Avii | 98.0 (10) | La1Aiv—O2A—La1Bxi | 94.9 (10) |
O2Biii—La1B—O4Aiii | 77.5 (10) | La1Aiv—O2A—Ga1Axv | 95.2 (13) |
O2Biii—La1B—O3Viv | 59.00 | La1Bxi—O2A—La2B | 107.9 (10) |
O2Avii—La1B—O2Biii | 92.1 (11) | La1Aiv—O2A—La2B | 99.2 (9) |
O3Viv—La1B—O4Aiii | 101.89 | La1Bxi—O2A—Ga1Axv | 125.5 (14) |
O2Avii—La1B—O4Aiii | 68.8 (10) | La1Biv—O2B—La2A | 106.9 (10) |
O2Avii—La1B—O3Viv | 53.78 | La1Aiv—O2B—Ga1Bxv | 98.4 (12) |
O2B—La2A—O4A | 73.1 (10) | La1Biv—O2B—Ga1Bxv | 122.7 (13) |
O2B—La2A—O4B | 79.7 (10) | La1Aiv—O2B—La2A | 101.4 (10) |
O1Bii—La2A—O2B | 173.8 (10) | La2A—O2B—Ga1Bxv | 119.8 (16) |
O2B—La2A—O5Aii | 106.2 (10) | La1Aiv—O2B—La1Biv | 103.4 (12) |
O2B—La2A—O5Bii | 104.4 (9) | La2Aiii—O3A—Ga1B | 93.8 (10) |
O2B—La2A—O3Aiv | 98.3 (8) | Ti1A—O3A—Ti1B | 141.8 (13) |
O4A—La2A—O4B | 116.0 (10) | Ga1A—O3A—Ga1B | 141.8 (13) |
O1Bii—La2A—O4A | 101.9 (12) | La1Aiii—O3A—Ga1A | 111.1 (13) |
O4A—La2A—O5Aii | 71.2 (11) | La2Aiii—O3A—Ga1A | 100.9 (11) |
O4A—La2A—O5Bii | 171.9 (10) | La1Aiii—O3A—Ga1B | 100.5 (11) |
O3Aiv—La2A—O4A | 68.4 (10) | La1Aiii—O3A—La2Aiii | 100.3 (8) |
O1Bii—La2A—O4B | 99.6 (11) | La1Aiii—O3A—Ti1A | 111.1 (13) |
O4B—La2A—O5Aii | 172.2 (11) | La2Aiii—O3A—Ti1A | 100.9 (11) |
O4B—La2A—O5Bii | 70.6 (11) | La1Aiii—O3A—Ti1B | 100.5 (11) |
O3Aiv—La2A—O4B | 59.8 (9) | La2Aiii—O3A—Ti1B | 93.8 (10) |
O1Bii—La2A—O5Aii | 75.1 (11) | La1Biii—O3V—La2Bvii | 104.83 |
O1Bii—La2A—O5Bii | 81.1 (11) | La2Bvii—O3V—Ti1B | 100.44 |
O1Bii—La2A—O3Aiv | 76.1 (8) | La1Biii—O3V—Ti1B | 99.94 |
O5Aii—La2A—O5Bii | 102.6 (11) | La2A—O4A—Ga1Biv | 97.7 (13) |
O3Aiv—La2A—O5Aii | 123.2 (9) | La2A—O4A—La2Bxvi | 103.3 (12) |
O3Aiv—La2A—O5Bii | 119.7 (9) | La1Biv—O4A—La2A | 101.0 (12) |
O2A—La2B—O4B | 82.1 (10) | La1Biv—O4A—La2Bxvi | 111.6 (13) |
O2A—La2B—O4Aviii | 71.6 (11) | La2Bxvi—O4A—Ga1Biv | 137.7 (17) |
O1Aix—La2B—O2A | 159.6 (9) | La1Biv—O4A—Ga1Biv | 99.6 (14) |
O2A—La2B—O5Ax | 106.6 (10) | La2A—O4B—La2B | 110.4 (12) |
O2A—La2B—O5Bii | 108.8 (9) | La1Aiv—O4B—La2A | 104.2 (10) |
O2A—La2B—O3Vxi | 97.72 | La2A—O4B—Ga1Aiv | 105.2 (14) |
O4Aviii—La2B—O4B | 97.4 (11) | La1Aiv—O4B—La2B | 106.6 (10) |
O1Aix—La2B—O4B | 89.8 (10) | La2B—O4B—Ga1Aiv | 130.0 (15) |
O4B—La2B—O5Ax | 167.3 (8) | La1Aiv—O4B—Ga1Aiv | 97.2 (14) |
O4B—La2B—O5Bii | 72.6 (11) | La2Bx—O5A—Ti1A | 125.7 (15) |
O3Vxi—La2B—O4B | 56.59 | La1A—O5A—Ga1A | 90.8 (12) |
O1Aix—La2B—O4Aviii | 91.1 (11) | La1A—O5A—Ti1A | 90.8 (12) |
O4Aviii—La2B—O5Ax | 77.2 (11) | La1A—O5A—La2Bx | 100.4 (9) |
O4Aviii—La2B—O5Bii | 169.6 (11) | La1A—O5A—La2Aii | 98.9 (9) |
O3Vxi—La2B—O4Aviii | 52.34 | La2Bx—O5A—Ga1A | 125.7 (15) |
O1Aix—La2B—O5Ax | 79.0 (10) | La2Aii—O5A—Ti1A | 123.2 (16) |
O1Aix—La2B—O5Bii | 86.3 (10) | La2Aii—O5A—La2Bx | 107.3 (13) |
O1Aix—La2B—O3Vxi | 62.45 | La2Aii—O5A—Ga1A | 123.2 (16) |
O5Ax—La2B—O5Bii | 112.1 (11) | La2Aii—O5B—Ga1B | 122.3 (16) |
O3Vxi—La2B—O5Ax | 112.17 | La2Bii—O5B—Ga1B | 131.0 (17) |
O3Vxi—La2B—O5Bii | 117.93 | La2Bii—O5B—Ti1B | 131.0 (17) |
O3A—Ga1A—O5A | 115.1 (13) | La2Aii—O5B—La2Bii | 106.5 (12) |
O2Axii—Ga1A—O3A | 92.9 (13) | La2Aii—O5B—Ti1B | 122.3 (16) |
O3A—Ga1A—O4Biii | 94.2 (13) | | |
| | | |
O5A—La1A—O1B—La1B | 122.5 (16) | O1Bii—La2A—O4B—La1Aiv | −169.5 (11) |
O5A—La1A—O1B—La1Aii | −129.8 (13) | O1Bii—La2A—O4B—Ga1Aiv | −67.8 (15) |
O5A—La1A—O1B—La2Aii | −14.1 (11) | O5Bii—La2A—O4B—La2B | −0.5 (8) |
O1Ai—La1A—O1B—La1B | −177.4 (13) | O5Bii—La2A—O4B—La1Aiv | 113.6 (10) |
O1Ai—La1A—O1B—La1Aii | −69.7 (13) | O5Bii—La2A—O4B—Ga1Aiv | −144.7 (14) |
O1Ai—La1A—O1B—La2Aii | 45.9 (15) | O3Aiv—La2A—O4B—La2B | 144.0 (13) |
O1Bii—La1A—O1B—La1B | −107.7 (15) | O3Aiv—La2A—O4B—La1Aiv | −101.9 (13) |
O1Bii—La1A—O1B—La1Aii | 0.0 (10) | O3Aiv—La2A—O4B—Ga1Aiv | −0.2 (10) |
O1Bii—La1A—O1B—La2Aii | 115.6 (13) | O4A—La2A—O1Bii—La1A | −60.1 (16) |
O2Biii—La1A—O1B—La1B | 0.6 (11) | O4A—La2A—O1Bii—La1Aii | 51.3 (14) |
O2Biii—La1A—O1B—La1Aii | 108.3 (12) | O4A—La2A—O1Bii—La1Bii | −170.7 (12) |
O2Biii—La1A—O1B—La2Aii | −136.1 (14) | O4B—La2A—O1Bii—La1A | 59.2 (16) |
O4Biii—La1A—O1B—La1B | 66.3 (16) | O4B—La2A—O1Bii—La1Aii | 170.6 (12) |
O4Biii—La1A—O1B—La1Aii | 174.0 (9) | O4B—La2A—O1Bii—La1Bii | −51.4 (13) |
O4Biii—La1A—O1B—La2Aii | −70.4 (13) | O5Aii—La2A—O1Bii—La1A | −126.7 (17) |
O3Aiv—La1A—O1B—La1B | −41.5 (17) | O5Bii—La2A—O1Bii—La1A | 127.6 (16) |
O3Aiv—La1A—O1B—La1Aii | 66.2 (12) | O3Aiv—La2A—O1Bii—La1A | 3.8 (13) |
O3Aiv—La1A—O1B—La2Aii | −178.2 (9) | O2B—La2A—O5Aii—La2Bxvi | −57.6 (11) |
O1B—La1A—O5A—Ga1A | −111.5 (14) | O2B—La2A—O5Aii—La1Aii | −161.5 (9) |
O1B—La1A—O5A—La2Bx | 122.0 (13) | O2B—La2A—O5Aii—Ga1Aii | 101.6 (15) |
O1B—La1A—O5A—La2Aii | 12.4 (10) | O4A—La2A—O5Aii—La2Bxvi | 7.7 (9) |
O1Ai—La1A—O5A—Ga1A | 127.2 (14) | O4A—La2A—O5Aii—La1Aii | −96.2 (11) |
O1Ai—La1A—O5A—La2Bx | 0.6 (10) | O4A—La2A—O5Aii—Ga1Aii | 166.9 (16) |
O1Ai—La1A—O5A—La2Aii | −109.0 (12) | O2B—La2A—O5Bii—La2B | 73.9 (10) |
O1Bii—La1A—O5A—Ga1A | −173.4 (13) | O2B—La2A—O5Bii—Ga1Bii | −110.2 (14) |
O1Bii—La1A—O5A—La2Bx | 60.1 (16) | O4B—La2A—O5Bii—La2B | 0.5 (8) |
O1Bii—La1A—O5A—La2Aii | −49.5 (16) | O4B—La2A—O5Bii—Ga1Bii | 176.4 (15) |
O2Aiii—La1A—O5A—Ga1A | 62.5 (14) | O1Bii—La2A—O5Bii—La2B | −103.1 (11) |
O2Aiii—La1A—O5A—La2Bx | −64.0 (13) | O5Aii—La2A—O5Bii—La2B | −175.5 (8) |
O2Aiii—La1A—O5A—La2Aii | −173.6 (9) | O3Aiv—La2A—O5Bii—La2B | −34.8 (12) |
O2Biii—La1A—O5A—Ga1A | −55.7 (14) | O2B—La2A—O3Aiv—La1A | 173.3 (11) |
O2Biii—La1A—O5A—La2Bx | 177.7 (10) | O2B—La2A—O3Aiv—Ga1Aiv | −72.7 (12) |
O2Biii—La1A—O5A—La2Aii | 68.2 (12) | O2B—La2A—O3Aiv—Ga1Biv | 71.9 (11) |
O4Biii—La1A—O5A—Ga1A | 7.1 (11) | O4A—La2A—O3Aiv—La1A | 105.2 (13) |
O4Biii—La1A—O5A—La2Bx | −119.5 (13) | O4A—La2A—O3Aiv—Ga1Aiv | −140.7 (13) |
O4Biii—La1A—O5A—La2Aii | 130.9 (14) | O4A—La2A—O3Aiv—Ga1Biv | 3.8 (9) |
O1B—La1A—O1Ai—La1Bviii | −173.4 (11) | O4B—La2A—O3Aiv—La1A | −113.9 (13) |
O1B—La1A—O1Ai—La2Bx | −58.8 (14) | O4B—La2A—O3Aiv—Ga1Aiv | 0.2 (10) |
O1B—La1A—O1Ai—La1Bii | 77.8 (14) | O4B—La2A—O3Aiv—Ga1Biv | 144.7 (12) |
O5A—La1A—O1Ai—La1Bviii | −115.3 (13) | O1Bii—La2A—O3Aiv—La1A | −3.8 (13) |
O5A—La1A—O1Ai—La2Bx | −0.6 (11) | O5Aii—La2A—O3Aiv—La1A | 57.6 (14) |
O5A—La1A—O1Ai—La1Bii | 136.0 (13) | O5Bii—La2A—O3Aiv—La1A | −74.8 (13) |
O1B—La1A—O1Bii—La2A | 120.1 (17) | O4B—La2B—O2A—Ga1Axv | −102.9 (19) |
O1B—La1A—O1Bii—La1Aii | 0.0 (11) | O4B—La2B—O2A—La1Bxi | 97.8 (12) |
O1B—La1A—O1Bii—La1Bii | −120.4 (12) | O4B—La2B—O2A—La1Aiv | −0.5 (10) |
O5A—La1A—O1Bii—La2A | 177.0 (12) | O4Aviii—La2B—O2A—Ga1Axv | 157 (2) |
O5A—La1A—O1Bii—La1Aii | 56.9 (16) | O4Aviii—La2B—O2A—La1Bxi | −2.7 (12) |
O5A—La1A—O1Bii—La1Bii | −63.5 (15) | O4Aviii—La2B—O2A—La1Aiv | −101.0 (12) |
O1Ai—La1A—O1Bii—La2A | −125.2 (17) | O1Aix—La2B—O2A—Ga1Axv | −170 (3) |
O2Aiii—La1A—O1Bii—La2A | −54.0 (16) | O1Aix—La2B—O2A—La1Bxi | 30 (4) |
O2Biii—La1A—O1Bii—La2A | 56.2 (16) | O1Aix—La2B—O2A—La1Aiv | −68 (4) |
O3Aiv—La1A—O1Bii—La2A | −4.1 (14) | O5Ax—La2B—O2A—Ga1Axv | 87 (2) |
O5A—La1A—O2Aiii—La1Bviii | 56.3 (11) | O5Ax—La2B—O2A—La1Bxi | −72.7 (13) |
O5A—La1A—O2Aiii—La2Biii | −52.8 (13) | O5Ax—La2B—O2A—La1Aiv | −171.0 (9) |
O5A—La1A—O2Aiii—Ga1Aiv | −177.4 (11) | O5Bii—La2B—O2A—Ga1Axv | −34 (2) |
O1B—La1A—O2Biii—La1B | −0.5 (10) | O5Bii—La2B—O2A—La1Bxi | 166.3 (11) |
O1B—La1A—O2Biii—La2Aiii | 110.1 (12) | O5Bii—La2B—O2A—La1Aiv | 68.0 (11) |
O1B—La1A—O2Biii—Ga1Biv | −127.1 (15) | O2A—La2B—O4B—La2A | 113.1 (11) |
O5A—La1A—O2Biii—La1B | −57.0 (11) | O2A—La2B—O4B—La1Aiv | 0.6 (11) |
O5A—La1A—O2Biii—La2Aiii | 53.6 (13) | O2A—La2B—O4B—Ga1Aiv | −114 (2) |
O5A—La1A—O2Biii—Ga1Biv | 176.4 (11) | O4Aviii—La2B—O4B—La2A | −176.7 (11) |
O1Bii—La1A—O2Biii—La1B | 72.1 (10) | O4Aviii—La2B—O4B—La1Aiv | 70.7 (12) |
O2Aiii—La1A—O2Biii—La1B | 179.9 (7) | O4Aviii—La2B—O4B—Ga1Aiv | −44 (2) |
O4Biii—La1A—O2Biii—La1B | −114.5 (10) | O1Aix—La2B—O4B—La2A | −85.6 (11) |
O3Aiv—La1A—O2Biii—La1B | 139.5 (11) | O1Aix—La2B—O4B—La1Aiv | 161.8 (12) |
O1B—La1A—O4Biii—Ga1A | 50.7 (15) | O1Aix—La2B—O4B—Ga1Aiv | 47 (2) |
O1B—La1A—O4Biii—La2Aiii | −57.0 (12) | O5Bii—La2B—O4B—La2A | 0.5 (8) |
O1B—La1A—O4Biii—La2Biii | −173.7 (11) | O5Bii—La2B—O4B—La1Aiv | −112.0 (11) |
O5A—La1A—O4Biii—Ga1A | −7.3 (11) | O5Bii—La2B—O4B—Ga1Aiv | 133 (2) |
O5A—La1A—O4Biii—La2Aiii | −115.0 (13) | O2A—La2B—O4Aviii—La2Aviii | −104.9 (13) |
O5A—La1A—O4Biii—La2Biii | 128.3 (14) | O2A—La2B—O4Aviii—La1Bxi | 2.8 (12) |
O1Ai—La1A—O4Biii—Ga1A | −67.3 (15) | O2A—La2B—O4Aviii—Ga1Bxi | 137 (3) |
O2Aiii—La1A—O4Biii—Ga1A | −135.1 (15) | O4B—La2B—O4Aviii—La2Aviii | 176.0 (10) |
O2Biii—La1A—O4Biii—Ga1A | 111.6 (14) | O4B—La2B—O4Aviii—La1Bxi | −76.3 (13) |
O3Aiv—La1A—O4Biii—Ga1A | 173.6 (13) | O4B—La2B—O4Aviii—Ga1Bxi | 58 (3) |
O1B—La1A—O3Aiv—La2A | −64.9 (13) | O2A—La2B—O1Aix—La1Bviii | 14 (5) |
O1B—La1A—O3Aiv—Ga1Aiv | −170.9 (11) | O2A—La2B—O1Aix—La1Ax | −109 (3) |
O1B—La1A—O3Aiv—Ga1Biv | 31.0 (13) | O2A—La2B—O1Aix—La1Bii | 138 (3) |
O1Ai—La1A—O3Aiv—La2A | 69.3 (13) | O4B—La2B—O1Aix—La1Bviii | −52 (2) |
O1Bii—La1A—O3Aiv—La2A | 3.5 (12) | O4B—La2B—O1Aix—La1Ax | −174.8 (12) |
O2Aiii—La1A—O3Aiv—La2A | 120.5 (13) | O4B—La2B—O1Aix—La1Bii | 72.1 (12) |
O2Biii—La1A—O3Aiv—La2A | −107.7 (12) | O2A—La2B—O5Ax—La2Aviii | 57.6 (11) |
O4Biii—La1A—O3Aiv—La2A | −176.8 (11) | O2A—La2B—O5Ax—La1Ax | 160.4 (10) |
O1Av—La1B—O1B—La1A | 172.9 (13) | O2A—La2B—O5Ax—Ga1Ax | −101.0 (16) |
O1Av—La1B—O1B—La1Aii | 64.9 (13) | O2A—La2B—O5Bii—La2A | −75.5 (11) |
O1Av—La1B—O1B—La2Aii | −50.3 (15) | O2A—La2B—O5Bii—Ga1Bii | 109.1 (17) |
O1Avi—La1B—O1B—La1A | 102.3 (15) | O4B—La2B—O5Bii—La2A | −0.5 (8) |
O1Avi—La1B—O1B—La1Aii | −5.6 (10) | O4B—La2B—O5Bii—Ga1Bii | −175.9 (17) |
O1Avi—La1B—O1B—La2Aii | −120.9 (13) | O1Aix—La2B—O5Bii—La2A | 90.5 (10) |
O2Biii—La1B—O1B—La1A | −0.6 (12) | O5Ax—La2B—O5Bii—La2A | 167.0 (8) |
O2Biii—La1B—O1B—La1Aii | −108.6 (11) | O5A—Ga1A—O3A—Ga1B | 3 (2) |
O2Biii—La1B—O1B—La2Aii | 136.2 (14) | O5A—Ga1A—O3A—La1Aiii | 146.2 (10) |
O4Aiii—La1B—O1B—La1A | −69.5 (17) | O5A—Ga1A—O3A—La2Aiii | −108.1 (11) |
O4Aiii—La1B—O1B—La1Aii | −177.5 (10) | O2Axii—Ga1A—O3A—Ga1B | −124 (2) |
O4Aiii—La1B—O1B—La2Aii | 67.3 (15) | O2Axii—Ga1A—O3A—La1Aiii | 19.2 (14) |
O1B—La1B—O1Av—La1Axvi | 178.3 (11) | O2Axii—Ga1A—O3A—La2Aiii | 124.9 (12) |
O1B—La1B—O1Av—La2Bii | 62.8 (14) | O4Biii—Ga1A—O3A—Ga1B | 111 (2) |
O1B—La1B—O1Avi—La2Bxvi | −119 (2) | O4Biii—Ga1A—O3A—La1Aiii | −105.4 (13) |
O1B—La1B—O1Avi—La1Aii | 5.9 (11) | O4Biii—Ga1A—O3A—La2Aiii | 0.2 (12) |
O1B—La1B—O2Biii—La1A | 0.5 (9) | O3A—Ga1A—O5A—La1A | 92.4 (12) |
O1B—La1B—O2Biii—La2Aiii | −106.0 (13) | O3A—Ga1A—O5A—La2Bx | −164.2 (13) |
O1B—La1B—O2Biii—Ga1Biv | 110 (2) | O3A—Ga1A—O5A—La2Aii | −8.8 (18) |
O1Avi—La1B—O2Biii—La1A | −77.3 (10) | O2Axii—Ga1A—O5A—La1A | −156.9 (13) |
O4Aiii—La1B—O2Biii—La1A | 116.5 (10) | O2Axii—Ga1A—O5A—La2Bx | −54 (2) |
O2Avii—La1B—O2Biii—La1A | −175.8 (8) | O2Axii—Ga1A—O5A—La2Aii | 101.9 (18) |
O1B—La1B—O4Aiii—Ga1B | −43.6 (16) | O4Biii—Ga1A—O5A—La1A | −9.5 (15) |
O1B—La1B—O4Aiii—La2Aiii | 56.3 (13) | O4Biii—Ga1A—O5A—La2Bx | 93.9 (16) |
O1B—La1B—O4Aiii—La2Bvii | 165.5 (12) | O4Biii—Ga1A—O5A—La2Aii | −110.7 (15) |
O1Av—La1B—O4Aiii—Ga1B | 77.6 (15) | O3A—Ga1A—O2Axii—La2Bxii | 88.8 (18) |
O2Biii—La1B—O4Aiii—Ga1B | −109.0 (14) | O3A—Ga1A—O2Axii—La1Aiii | −15.7 (11) |
O2Avii—La1B—O4Aiii—Ga1B | 153.8 (16) | O5A—Ga1A—O2Axii—La2Bxii | −33 (2) |
O4A—La2A—O2B—Ga1Bxv | −136.0 (19) | O5A—Ga1A—O2Axii—La1Aiii | −137.7 (13) |
O4A—La2A—O2B—La1Aiv | 117.4 (12) | O3A—Ga1A—O4Biii—La1A | −107.1 (12) |
O4A—La2A—O2B—La1Biv | 9.4 (11) | O3A—Ga1A—O4Biii—La2Aiii | −0.2 (13) |
O4B—La2A—O2B—Ga1Bxv | 102.6 (18) | O3A—Ga1A—O4Biii—La2Biii | 134.0 (19) |
O4B—La2A—O2B—La1Aiv | −4.0 (10) | O5A—Ga1A—O4Biii—La1A | 10.2 (16) |
O4B—La2A—O2B—La1Biv | −111.9 (12) | O5A—Ga1A—O4Biii—La2Aiii | 117.1 (14) |
O5Aii—La2A—O2B—Ga1Bxv | −72.1 (18) | O5A—Ga1A—O4Biii—La2Biii | −109 (2) |
O5Aii—La2A—O2B—La1Aiv | −178.7 (9) | O2Axii—Ga1A—O4Biii—La1A | 156.5 (14) |
O5Aii—La2A—O2B—La1Biv | 73.4 (13) | O5B—Ga1B—O3A—Ga1A | 5 (2) |
O5Bii—La2A—O2B—Ga1Bxv | 36.0 (19) | O5B—Ga1B—O3A—La1Aiii | −141.0 (10) |
O5Bii—La2A—O2B—La1Aiv | −70.7 (11) | O5B—Ga1B—O3A—La2Aiii | 117.8 (10) |
O5Bii—La2A—O2B—La1Biv | −178.6 (11) | O2Bxii—Ga1B—O3A—Ga1A | 130 (2) |
O3Aiv—La2A—O2B—Ga1Bxv | 159.7 (16) | O2Bxii—Ga1B—O3A—La1Aiii | −15.7 (12) |
O3Aiv—La2A—O2B—La1Aiv | 53.1 (11) | O2Bxii—Ga1B—O3A—La2Aiii | −116.9 (11) |
O3Aiv—La2A—O2B—La1Biv | −54.9 (13) | O4Aiii—Ga1B—O3A—Ga1A | −108 (2) |
O2B—La2A—O4A—La2Bxvi | 106.4 (13) | O4Aiii—Ga1B—O3A—La1Aiii | 106.3 (12) |
O2B—La2A—O4A—La1Biv | −9.1 (10) | O4Aiii—Ga1B—O3A—La2Aiii | 5.0 (12) |
O2B—La2A—O4A—Ga1Biv | −110.6 (14) | O3A—Ga1B—O5B—La2Aii | −4.4 (16) |
O4B—La2A—O4A—La2Bxvi | 175.6 (9) | O3A—Ga1B—O5B—La2Bii | −179.2 (12) |
O4B—La2A—O4A—La1Biv | 60.0 (13) | O2Bxii—Ga1B—O5B—La2Aii | −113.0 (16) |
O4B—La2A—O4A—Ga1Biv | −41.4 (15) | O2Bxii—Ga1B—O5B—La2Bii | 72 (2) |
O1Bii—La2A—O4A—La2Bxvi | −77.4 (13) | O4Aiii—Ga1B—O5B—La2Aii | 104.5 (15) |
O1Bii—La2A—O4A—La1Biv | 167.0 (11) | O4Aiii—Ga1B—O5B—La2Bii | −70.3 (18) |
O1Bii—La2A—O4A—Ga1Biv | 65.6 (14) | O3A—Ga1B—O2Bxii—La2Axii | −93.9 (16) |
O5Aii—La2A—O4A—La2Bxvi | −7.8 (9) | O3A—Ga1B—O2Bxii—La1Aiii | 14.4 (11) |
O5Aii—La2A—O4A—La1Biv | −123.4 (12) | O3A—Ga1B—O2Bxii—La1Biii | 126.3 (17) |
O5Aii—La2A—O4A—Ga1Biv | 135.2 (14) | O5B—Ga1B—O2Bxii—La2Axii | 26 (2) |
O3Aiv—La2A—O4A—La2Bxvi | −147.1 (14) | O5B—Ga1B—O2Bxii—La1Aiii | 134.6 (14) |
O3Aiv—La2A—O4A—La1Biv | 97.3 (12) | O5B—Ga1B—O2Bxii—La1Biii | −113.6 (19) |
O3Aiv—La2A—O4A—Ga1Biv | −4.1 (10) | O3A—Ga1B—O4Aiii—La1B | 97.5 (12) |
O2B—La2A—O4B—La2B | −109.9 (11) | O3A—Ga1B—O4Aiii—La2Aiii | −5.1 (12) |
O2B—La2A—O4B—La1Aiv | 4.2 (10) | O3A—Ga1B—O4Aiii—La2Bvii | −125 (2) |
O2B—La2A—O4B—Ga1Aiv | 105.9 (14) | O5B—Ga1B—O4Aiii—La1B | −21.4 (17) |
O4A—La2A—O4B—La2B | −175.3 (10) | O5B—Ga1B—O4Aiii—La2Aiii | −124.0 (13) |
O4A—La2A—O4B—La1Aiv | −61.2 (12) | O5B—Ga1B—O4Aiii—La2Bvii | 117 (3) |
O4A—La2A—O4B—Ga1Aiv | 40.5 (16) | O2Bxii—Ga1B—O4Aiii—La1B | −163.8 (13) |
O1Bii—La2A—O4B—La2B | 76.4 (11) | | |
Symmetry codes: (i) x, y+1, z; (ii) −x+1, −y+1, −z+1; (iii) x, −y+3/2, z−1/2; (iv) x, −y+3/2, z+1/2; (v) x+1, y+1, z; (vi) −x+1, −y, −z+1; (vii) x+1, −y+3/2, z−1/2; (viii) x−1, y, z; (ix) −x, −y, −z+1; (x) −x, −y+1, −z+1; (xi) x−1, −y+3/2, z+1/2; (xii) x, y, z−1; (xiii) x−1, y−1, z; (xiv) x, y−1, z; (xv) x, y, z+1; (xvi) x+1, y, z. |
Crystal data top
Ga2La4O9 | Z = 4 |
Mr = 839.08 | Dx = 5.689 Mg m−3 |
Monoclinic, P21/c | Cu Kα radiation, λ = 1.5418 Å |
a = 7.98082 (7) Å | T = 293 K |
b = 11.20250 (11) Å | Particle morphology: irregular |
c = 11.62961 (11) Å | pale yellow |
β = 109.4874 (7)° | irregular, ? × ? × ? mm |
V = 980.19 (2) Å3 | Specimen preparation: Prepared at 1573 K |
Data collection top
Bruker AXS D4 Endeavor diffractometer | Data collection mode: reflection |
Radiation source: sealed X-ray tube | Scan method: step |
Graphite, secondary monochromator | 2θmin = 10°, 2θmax = 140°, 2θstep = 0.020° |
Specimen mounting: flat plate | |
Refinement top
Rp = 0.062 | Profile function: TOPAS Fundamental parameters approach |
Rwp = 0.086 | 63 parameters |
Rexp = 0.060 | (Δ/σ)max = 0.001 |
χ2 = 2.079 | Background function: Chebychev polynomial, order 6 |
6501 data points | Preferred orientation correction: none |
Excluded region(s): none | |
Crystal data top
Ga2La4O9 | β = 109.4874 (7)° |
Mr = 839.08 | V = 980.19 (2) Å3 |
Monoclinic, P21/c | Z = 4 |
a = 7.98082 (7) Å | Cu Kα radiation, λ = 1.5418 Å |
b = 11.20250 (11) Å | T = 293 K |
c = 11.62961 (11) Å | irregular, ? × ? × ? mm |
Data collection top
Bruker AXS D4 Endeavor diffractometer | Scan method: step |
Specimen mounting: flat plate | 2θmin = 10°, 2θmax = 140°, 2θstep = 0.020° |
Data collection mode: reflection | |
Refinement top
Rp = 0.062 | χ2 = 2.079 |
Rwp = 0.086 | 6501 data points |
Rexp = 0.060 | 63 parameters |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Biso*/Beq | |
La2a | 0.5230 (4) | 0.5982 (2) | 0.78796 (19) | 0.622 (15) | |
La2b | 0.0256 (4) | 0.5859 (2) | 0.80958 (19) | 0.622 (15) | |
La1a | 0.3347 (4) | 0.6246 (3) | 0.4273 (2) | 0.622 (15) | |
La1b | 0.8361 (4) | 0.6237 (3) | 0.4155 (2) | 0.622 (15) | |
Ga1a | 0.2212 (7) | 0.6928 (5) | 0.1296 (4) | 0.98 (6) | |
Ga1b | 0.6543 (7) | 0.6882 (5) | 0.1185 (5) | 0.98 (6) | |
O4a | 0.781 (3) | 0.725 (3) | 0.743 (2) | 0.63 (13) | |
O4b | 0.239 (3) | 0.717 (3) | 0.771 (2) | 0.63 (13) | |
O5a | 0.228 (3) | 0.540 (2) | 0.184 (2) | 0.63 (13) | |
O2a | 0.081 (3) | 0.733 (3) | 0.975 (2) | 0.63 (13) | |
O3a | 0.418 (3) | 0.7461 (18) | 0.116 (2) | 0.63 (13) | |
O2b | 0.635 (3) | 0.729 (3) | 0.9647 (19) | 0.63 (13) | |
O5b | 0.688 (3) | 0.538 (2) | 0.165 (2) | 0.63 (13) | |
O1a | 0.096 (4) | −0.506 (2) | 0.394 (3) | 0.63 (13) | |
O1b | 0.568 (4) | 0.511 (2) | 0.393 (3) | 0.63 (13) | |
Geometric parameters (Å, º) top
La1A—O1B | 2.40 (3) | La2A—O1Bii | 2.33 (2) |
La1A—O5A | 2.83 (2) | La2A—O5Aii | 2.45 (2) |
La1A—O1Ai | 2.33 (3) | La2A—O5Bii | 2.47 (2) |
La1A—O1Bii | 2.48 (2) | La2A—O3Aiv | 2.57 (2) |
La1A—O2Aiii | 2.78 (2) | La2B—O2A | 2.46 (2) |
La1A—O2Biii | 2.82 (3) | La2B—O4B | 2.40 (2) |
La1A—O4Biii | 2.47 (2) | La2B—O4Aviii | 2.42 (3) |
La1A—O3Aiv | 2.53 (2) | La2B—O1Aix | 2.41 (2) |
La1B—O1B | 2.42 (3) | La2B—O5Ax | 2.49 (2) |
La1B—O5B | 2.92 (2) | La2B—O5Bii | 2.60 (2) |
La1B—O1Av | 2.61 (3) | Ga1A—O3A | 1.74 (3) |
La1B—O1Avi | 2.48 (2) | Ga1A—O5A | 1.82 (2) |
La1B—O2Biii | 2.51 (3) | Ga1A—O2Axi | 1.83 (2) |
La1B—O4Aiii | 2.55 (3) | Ga1A—O4Biii | 1.90 (2) |
La1B—O2Avii | 2.44 (2) | Ga1B—O3A | 1.99 (3) |
La2A—O2B | 2.44 (3) | Ga1B—O5B | 1.76 (2) |
La2A—O4A | 2.69 (3) | Ga1B—O2Bxi | 1.80 (2) |
La2A—O4B | 2.58 (2) | Ga1B—O4Aiii | 1.76 (3) |
| | | |
O1B—La1A—O5A | 69.4 (7) | O1Aix—La2B—O4B | 97.0 (9) |
O1Ai—La1A—O1B | 106.1 (9) | O4B—La2B—O5Ax | 170.7 (7) |
O1B—La1A—O1Bii | 77.0 (9) | O4B—La2B—O5Bii | 72.5 (8) |
O1B—La1A—O2Aiii | 176.3 (8) | O1Aix—La2B—O4Aviii | 84.7 (9) |
O1B—La1A—O2Biii | 70.7 (9) | O4Aviii—La2B—O5Ax | 78.3 (9) |
O1B—La1A—O4Biii | 109.0 (8) | O4Aviii—La2B—O5Bii | 165.0 (8) |
O1B—La1A—O3Aiv | 117.1 (8) | O1Aix—La2B—O5Ax | 75.8 (9) |
O1Ai—La1A—O5A | 70.6 (8) | O1Aix—La2B—O5Bii | 88.2 (9) |
O1Bii—La1A—O5A | 122.9 (7) | O5Ax—La2B—O5Bii | 112.7 (7) |
O2Aiii—La1A—O5A | 113.3 (7) | O3A—Ga1A—O5A | 115.6 (11) |
O2Biii—La1A—O5A | 107.9 (7) | O2Axi—Ga1A—O3A | 95.8 (11) |
O4Biii—La1A—O5A | 65.8 (7) | O3A—Ga1A—O4Biii | 95.0 (11) |
O3Aiv—La1A—O5A | 164.6 (7) | O2Axi—Ga1A—O5A | 120.7 (10) |
O1Ai—La1A—O1Bii | 76.5 (9) | O4Biii—Ga1A—O5A | 102.4 (10) |
O1Ai—La1A—O2Aiii | 77.5 (8) | O2Axi—Ga1A—O4Biii | 124.5 (10) |
O1Ai—La1A—O2Biii | 176.7 (9) | O3A—Ga1B—O5B | 111.3 (11) |
O1Ai—La1A—O4Biii | 107.1 (8) | O2Bxi—Ga1B—O3A | 97.8 (11) |
O1Ai—La1A—O3Aiv | 117.9 (8) | O3A—Ga1B—O4Aiii | 96.5 (11) |
O1Bii—La1A—O2Aiii | 103.0 (8) | O2Bxi—Ga1B—O5B | 120.1 (13) |
O1Bii—La1A—O2Biii | 102.4 (9) | O4Aiii—Ga1B—O5B | 106.8 (13) |
O1Bii—La1A—O4Biii | 171.3 (7) | O2Bxi—Ga1B—O4Aiii | 120.8 (14) |
O1Bii—La1A—O3Aiv | 72.5 (7) | La1Axii—O1A—La1Bxiii | 105.4 (8) |
O2Aiii—La1A—O2Biii | 105.8 (8) | La1Bxiii—O1A—La2Bix | 103.2 (10) |
O2Aiii—La1A—O4Biii | 70.6 (7) | La1Bxiii—O1A—La1Bvi | 98.9 (10) |
O2Aiii—La1A—O3Aiv | 59.7 (7) | La1Axii—O1A—La2Bix | 115.8 (11) |
O2Biii—La1A—O4Biii | 74.4 (8) | La1Axii—O1A—La1Bvi | 105.2 (10) |
O2Biii—La1A—O3Aiv | 64.3 (7) | La1Bvi—O1A—La2Bix | 125.2 (10) |
O3Aiv—La1A—O4Biii | 98.9 (7) | La1A—O1B—La1B | 114.4 (9) |
O1B—La1B—O5B | 70.8 (7) | La1A—O1B—La1Aii | 103.1 (10) |
O1Av—La1B—O1B | 113.6 (8) | La1A—O1B—La2Aii | 113.8 (12) |
O1Avi—La1B—O1B | 75.0 (9) | La1Aii—O1B—La1B | 102.2 (10) |
O1B—La1B—O2Biii | 76.1 (9) | La1B—O1B—La2Aii | 111.7 (11) |
O1B—La1B—O4Aiii | 110.3 (8) | La1Aii—O1B—La2Aii | 110.7 (9) |
O1B—La1B—O2Avii | 165.3 (8) | La2B—O2A—Ga1Axiv | 119.7 (11) |
O1Av—La1B—O5B | 78.0 (7) | La1Bxv—O2A—La2B | 107.5 (9) |
O1Avi—La1B—O5B | 127.8 (7) | La1Aiv—O2A—La2B | 100.5 (8) |
O2Biii—La1B—O5B | 111.7 (7) | La1Bxv—O2A—Ga1Axiv | 127.5 (11) |
O4Aiii—La1B—O5B | 61.8 (8) | La1Aiv—O2A—Ga1Axiv | 95.2 (10) |
O2Avii—La1B—O5B | 121.2 (7) | La1Aiv—O2A—La1Bxv | 97.7 (8) |
O1Av—La1B—O1Avi | 81.1 (9) | La2A—O2B—Ga1Bxiv | 124.8 (16) |
O1Av—La1B—O2Biii | 168.7 (8) | La1Aiv—O2B—La2A | 99.6 (8) |
O1Av—La1B—O4Aiii | 103.2 (8) | La1Biv—O2B—La2A | 106.7 (8) |
O1Av—La1B—O2Avii | 78.9 (8) | La1Aiv—O2B—Ga1Bxiv | 95.0 (10) |
O1Avi—La1B—O2Biii | 96.6 (9) | La1Biv—O2B—Ga1Bxiv | 123.1 (12) |
O1Avi—La1B—O4Aiii | 170.4 (8) | La1Aiv—O2B—La1Biv | 99.1 (11) |
O1Avi—La1B—O2Avii | 100.4 (8) | Ga1A—O3A—Ga1B | 140.4 (12) |
O2Biii—La1B—O4Aiii | 77.5 (8) | La1Aiii—O3A—Ga1A | 107.0 (11) |
O2Avii—La1B—O2Biii | 90.7 (9) | La2Aiii—O3A—Ga1A | 103.4 (10) |
O2Avii—La1B—O4Aiii | 72.4 (8) | La1Aiii—O3A—Ga1B | 100.0 (9) |
O2B—La2A—O4A | 76.0 (8) | La2Aiii—O3A—Ga1B | 98.5 (9) |
O2B—La2A—O4B | 79.6 (8) | La1Aiii—O3A—La2Aiii | 102.1 (7) |
O1Bii—La2A—O2B | 172.9 (10) | La2A—O4A—La2Bxvi | 100.7 (11) |
O2B—La2A—O5Aii | 102.4 (8) | La1Biv—O4A—La2A | 98.1 (8) |
O2B—La2A—O5Bii | 105.5 (8) | La2A—O4A—Ga1Biv | 100.7 (11) |
O2B—La2A—O3Aiv | 100.4 (8) | La1Biv—O4A—La2Bxvi | 105.5 (8) |
O4A—La2A—O4B | 115.0 (8) | La2Bxvi—O4A—Ga1Biv | 143.4 (13) |
O1Bii—La2A—O4A | 97.3 (9) | La1Biv—O4A—Ga1Biv | 100.4 (14) |
O4A—La2A—O5Aii | 73.8 (9) | La2A—O4B—La2B | 109.3 (8) |
O4A—La2A—O5Bii | 173.2 (9) | La1Aiv—O4B—La2A | 105.4 (9) |
O3Aiv—La2A—O4A | 64.1 (8) | La2A—O4B—Ga1Aiv | 98.7 (10) |
O1Bii—La2A—O4B | 101.5 (9) | La1Aiv—O4B—La2B | 111.5 (9) |
O4B—La2A—O5Aii | 171.2 (8) | La2B—O4B—Ga1Aiv | 129.5 (12) |
O4B—La2A—O5Bii | 71.8 (8) | La1Aiv—O4B—Ga1Aiv | 99.8 (9) |
O3Aiv—La2A—O4B | 62.7 (7) | La1A—O5A—Ga1A | 89.8 (8) |
O1Bii—La2A—O5Aii | 77.6 (9) | La1A—O5A—La2Bx | 97.8 (8) |
O1Bii—La2A—O5Bii | 81.5 (9) | La1A—O5A—La2Aii | 96.8 (8) |
O1Bii—La2A—O3Aiv | 74.2 (7) | La2Bx—O5A—Ga1A | 127.8 (12) |
O5Aii—La2A—O5Bii | 99.4 (8) | La2Aii—O5A—Ga1A | 124.7 (12) |
O3Aiv—La2A—O5Aii | 124.8 (8) | La2Aii—O5A—La2Bx | 105.6 (8) |
O3Aiv—La2A—O5Bii | 121.6 (8) | La1B—O5B—Ga1B | 87.8 (9) |
O2A—La2B—O4B | 77.5 (8) | La1B—O5B—La2Aii | 93.5 (7) |
O2A—La2B—O4Aviii | 74.5 (8) | La1B—O5B—La2Bii | 90.8 (7) |
O1Aix—La2B—O2A | 157.7 (8) | La2Aii—O5B—Ga1B | 127.9 (13) |
O2A—La2B—O5Ax | 107.0 (8) | La2Bii—O5B—Ga1B | 125.6 (12) |
O2A—La2B—O5Bii | 110.1 (8) | La2Aii—O5B—La2Bii | 106.5 (8) |
O4Aviii—La2B—O4B | 95.4 (9) | | |
| | | |
O5A—La1A—O1B—La1B | 117.1 (11) | O5Aii—La2A—O4A—La2Bxvi | −9.6 (8) |
O5A—La1A—O1B—La1Aii | −132.9 (11) | O5Aii—La2A—O4A—La1Biv | −117.2 (9) |
O5A—La1A—O1B—La2Aii | −12.9 (9) | O5Aii—La2A—O4A—Ga1Biv | 140.5 (13) |
O1Ai—La1A—O1B—La1B | 178.5 (9) | O3Aiv—La2A—O4A—La2Bxvi | −152.8 (11) |
O1Ai—La1A—O1B—La1Aii | −71.5 (10) | O3Aiv—La2A—O4A—La1Biv | 99.6 (10) |
O1Ai—La1A—O1B—La2Aii | 48.5 (12) | O3Aiv—La2A—O4A—Ga1Biv | −2.7 (10) |
O1Bii—La1A—O1B—La1B | −109.9 (11) | O2B—La2A—O4B—La2B | −112.3 (10) |
O1Bii—La1A—O1B—La1Aii | 0.2 (9) | O2B—La2A—O4B—La1Aiv | 7.6 (9) |
O1Bii—La1A—O1B—La2Aii | 120.2 (12) | O2B—La2A—O4B—Ga1Aiv | 110.4 (11) |
O2Biii—La1A—O1B—La1B | −1.5 (8) | O4A—La2A—O4B—La2B | 178.6 (7) |
O2Biii—La1A—O1B—La1Aii | 108.5 (9) | O4A—La2A—O4B—La1Aiv | −61.5 (10) |
O2Biii—La1A—O1B—La2Aii | −131.5 (11) | O4A—La2A—O4B—Ga1Aiv | 41.3 (11) |
O4Biii—La1A—O1B—La1B | 63.5 (11) | O1Bii—La2A—O4B—La2B | 74.8 (10) |
O4Biii—La1A—O1B—La1Aii | 173.6 (8) | O1Bii—La2A—O4B—La1Aiv | −165.3 (9) |
O4Biii—La1A—O1B—La2Aii | −66.5 (12) | O1Bii—La2A—O4B—Ga1Aiv | −62.5 (11) |
O3Aiv—La1A—O1B—La1B | −47.5 (12) | O5Bii—La2A—O4B—La2B | −2.1 (8) |
O3Aiv—La1A—O1B—La1Aii | 62.5 (11) | O5Bii—La2A—O4B—La1Aiv | 117.8 (9) |
O3Aiv—La1A—O1B—La2Aii | −177.5 (8) | O5Bii—La2A—O4B—Ga1Aiv | −139.4 (11) |
O1B—La1A—O5A—Ga1A | −113.7 (11) | O3Aiv—La2A—O4B—La2B | 140.1 (11) |
O1B—La1A—O5A—La2Bx | 118.1 (9) | O3Aiv—La2A—O4B—La1Aiv | −99.9 (10) |
O1B—La1A—O5A—La2Aii | 11.3 (8) | O3Aiv—La2A—O4B—Ga1Aiv | 2.9 (8) |
O1Ai—La1A—O5A—Ga1A | 129.8 (12) | O4A—La2A—O1Bii—La1A | −58.4 (13) |
O1Ai—La1A—O5A—La2Bx | 1.6 (8) | O4A—La2A—O1Bii—La1Aii | 57.5 (11) |
O1Ai—La1A—O5A—La2Aii | −105.3 (10) | O4A—La2A—O1Bii—La1Bii | −171.8 (10) |
O1Bii—La1A—O5A—Ga1A | −171.7 (10) | O4B—La2A—O1Bii—La1A | 59.1 (13) |
O1Bii—La1A—O5A—La2Bx | 60.1 (12) | O4B—La2A—O1Bii—La1Aii | 175.0 (9) |
O1Bii—La1A—O5A—La2Aii | −46.7 (13) | O4B—La2A—O1Bii—La1Bii | −54.3 (10) |
O2Aiii—La1A—O5A—Ga1A | 63.5 (11) | O5Aii—La2A—O1Bii—La1A | −129.9 (14) |
O2Aiii—La1A—O5A—La2Bx | −64.7 (9) | O5Bii—La2A—O1Bii—La1A | 128.5 (13) |
O2Aiii—La1A—O5A—La2Aii | −171.5 (7) | O3Aiv—La2A—O1Bii—La1A | 2.1 (11) |
O2Biii—La1A—O5A—Ga1A | −53.2 (11) | O2B—La2A—O5Aii—La2Bxvi | −61.7 (10) |
O2Biii—La1A—O5A—La2Bx | 178.6 (8) | O2B—La2A—O5Aii—La1Aii | −161.8 (8) |
O2Biii—La1A—O5A—La2Aii | 71.8 (9) | O2B—La2A—O5Aii—Ga1Aii | 103.7 (14) |
O4Biii—La1A—O5A—Ga1A | 9.8 (9) | O4A—La2A—O5Aii—La2Bxvi | 9.5 (7) |
O4Biii—La1A—O5A—La2Bx | −118.4 (10) | O4A—La2A—O5Aii—La1Aii | −90.6 (8) |
O4Biii—La1A—O5A—La2Aii | 134.7 (10) | O4A—La2A—O5Aii—Ga1Aii | 174.9 (15) |
O1B—La1A—O1Ai—La1Bviii | −175.8 (7) | O2B—La2A—O5Bii—La2B | 75.3 (10) |
O1B—La1A—O1Ai—La2Bx | −62.4 (12) | O2B—La2A—O5Bii—La1Bii | 166.8 (8) |
O1B—La1A—O1Ai—La1Bii | 80.3 (10) | O2B—La2A—O5Bii—Ga1Bii | −103.8 (15) |
O5A—La1A—O1Ai—La1Bviii | −115.2 (9) | O4B—La2A—O5Bii—La2B | 1.9 (7) |
O5A—La1A—O1Ai—La2Bx | −1.8 (9) | O4B—La2A—O5Bii—La1Bii | 93.5 (7) |
O5A—La1A—O1Ai—La1Bii | 140.9 (12) | O4B—La2A—O5Bii—Ga1Bii | −177.1 (16) |
O1B—La1A—O1Bii—La2A | 122.1 (14) | O1Bii—La2A—O5Bii—La2B | −103.2 (10) |
O1B—La1A—O1Bii—La1Aii | −0.2 (9) | O5Aii—La2A—O5Bii—La2B | −179.0 (8) |
O1B—La1A—O1Bii—La1Bii | −118.7 (10) | O3Aiv—La2A—O5Bii—La2B | −37.7 (11) |
O5A—La1A—O1Bii—La2A | 176.7 (9) | O2B—La2A—O3Aiv—La1A | 173.3 (9) |
O5A—La1A—O1Bii—La1Aii | 54.3 (13) | O2B—La2A—O3Aiv—Ga1Aiv | −75.7 (11) |
O5A—La1A—O1Bii—La1Bii | −64.1 (13) | O2B—La2A—O3Aiv—Ga1Biv | 71.1 (10) |
O1Ai—La1A—O1Bii—La2A | −127.6 (14) | O4A—La2A—O3Aiv—La1A | 104.6 (11) |
O2Aiii—La1A—O1Bii—La2A | −54.1 (14) | O4A—La2A—O3Aiv—Ga1Aiv | −144.4 (12) |
O2Biii—La1A—O1Bii—La2A | 55.6 (14) | O4A—La2A—O3Aiv—Ga1Biv | 2.4 (8) |
O3Aiv—La1A—O1Bii—La2A | −2.1 (11) | O4B—La2A—O3Aiv—La1A | −114.2 (10) |
O5A—La1A—O2Aiii—La1Bviii | 56.6 (9) | O4B—La2A—O3Aiv—Ga1Aiv | −3.2 (8) |
O5A—La1A—O2Aiii—La2Biii | −52.9 (9) | O4B—La2A—O3Aiv—Ga1Biv | 143.6 (11) |
O5A—La1A—O2Aiii—Ga1Aiv | −174.4 (8) | O1Bii—La2A—O3Aiv—La1A | −1.9 (10) |
O1B—La1A—O2Biii—La1B | 1.4 (7) | O5Aii—La2A—O3Aiv—La1A | 60.2 (11) |
O1B—La1A—O2Biii—La2Aiii | 110.0 (10) | O5Bii—La2A—O3Aiv—La1A | −71.1 (11) |
O1B—La1A—O2Biii—Ga1Biv | −123.0 (13) | O4B—La2B—O2A—Ga1Axiv | −103.8 (14) |
O5A—La1A—O2Biii—La1B | −58.3 (9) | O4B—La2B—O2A—La1Bxv | 99.9 (10) |
O5A—La1A—O2Biii—La2Aiii | 50.4 (11) | O4B—La2B—O2A—La1Aiv | −1.6 (7) |
O5A—La1A—O2Biii—Ga1Biv | 177.4 (10) | O4Aviii—La2B—O2A—Ga1Axiv | 156.9 (15) |
O1Bii—La1A—O2Biii—La1B | 72.7 (9) | O4Aviii—La2B—O2A—La1Bxv | 0.7 (9) |
O2Aiii—La1A—O2Biii—La1B | −179.8 (7) | O4Aviii—La2B—O2A—La1Aiv | −100.9 (9) |
O4Biii—La1A—O2Biii—La1B | −115.7 (8) | O1Aix—La2B—O2A—Ga1Axiv | 179 (2) |
O3Aiv—La1A—O2Biii—La1B | 136.1 (10) | O1Aix—La2B—O2A—La1Bxv | 22 (3) |
O1B—La1A—O4Biii—Ga1A | 46.1 (12) | O1Aix—La2B—O2A—La1Aiv | −79 (3) |
O1B—La1A—O4Biii—La2Aiii | −55.8 (10) | O5Ax—La2B—O2A—Ga1Axiv | 84.7 (14) |
O1B—La1A—O4Biii—La2Biii | −174.3 (9) | O5Ax—La2B—O2A—La1Bxv | −71.6 (10) |
O5A—La1A—O4Biii—Ga1A | −9.6 (8) | O5Ax—La2B—O2A—La1Aiv | −173.1 (7) |
O5A—La1A—O4Biii—La2Aiii | −111.5 (10) | O5Bii—La2B—O2A—Ga1Axiv | −38.0 (15) |
O5A—La1A—O4Biii—La2Biii | 130.0 (12) | O5Bii—La2B—O2A—La1Bxv | 165.7 (8) |
O1Ai—La1A—O4Biii—Ga1A | −68.2 (12) | O5Bii—La2B—O2A—La1Aiv | 64.2 (9) |
O2Aiii—La1A—O4Biii—Ga1A | −137.8 (12) | O2A—La2B—O4B—La2A | 118.1 (9) |
O2Biii—La1A—O4Biii—Ga1A | 108.8 (11) | O2A—La2B—O4B—La1Aiv | 2.0 (9) |
O3Aiv—La1A—O4Biii—Ga1A | 168.9 (10) | O2A—La2B—O4B—Ga1Aiv | −122.2 (15) |
O1B—La1A—O3Aiv—La2A | −63.0 (11) | O4Aviii—La2B—O4B—La2A | −169.1 (9) |
O1B—La1A—O3Aiv—Ga1Aiv | −171.3 (9) | O4Aviii—La2B—O4B—La1Aiv | 74.8 (10) |
O1B—La1A—O3Aiv—Ga1Biv | 38.1 (11) | O4Aviii—La2B—O4B—Ga1Aiv | −49.4 (15) |
O1Ai—La1A—O3Aiv—La2A | 65.5 (11) | O1Aix—La2B—O4B—La2A | −83.8 (10) |
O1Bii—La1A—O3Aiv—La2A | 1.8 (10) | O1Aix—La2B—O4B—La1Aiv | 160.1 (10) |
O2Aiii—La1A—O3Aiv—La2A | 119.1 (10) | O1Aix—La2B—O4B—Ga1Aiv | 35.9 (16) |
O2Biii—La1A—O3Aiv—La2A | −111.8 (11) | O5Bii—La2B—O4B—La2A | 2.0 (7) |
O4Biii—La1A—O3Aiv—La2A | −179.7 (9) | O5Bii—La2B—O4B—La1Aiv | −114.1 (10) |
O5B—La1B—O1B—La1A | −117.6 (10) | O5Bii—La2B—O4B—Ga1Aiv | 121.7 (15) |
O5B—La1B—O1B—La1Aii | 131.8 (10) | O2A—La2B—O4Aviii—La2Aviii | −102.2 (9) |
O5B—La1B—O1B—La2Aii | 13.5 (8) | O2A—La2B—O4Aviii—La1Bxv | −0.7 (9) |
O1Av—La1B—O1B—La1A | 175.6 (8) | O2A—La2B—O4Aviii—Ga1Bxv | 133 (3) |
O1Av—La1B—O1B—La1Aii | 65.0 (10) | O4B—La2B—O4Aviii—La2Aviii | −177.6 (8) |
O1Av—La1B—O1B—La2Aii | −53.4 (12) | O4B—La2B—O4Aviii—La1Bxv | −76.0 (10) |
O1Avi—La1B—O1B—La1A | 102.5 (11) | O4B—La2B—O4Aviii—Ga1Bxv | 58 (3) |
O1Avi—La1B—O1B—La1Aii | −8.1 (8) | O2A—La2B—O1Aix—La1Bviii | 32 (4) |
O1Avi—La1B—O1B—La2Aii | −126.4 (12) | O2A—La2B—O1Aix—La1Ax | −102 (2) |
O2Biii—La1B—O1B—La1A | 1.7 (9) | O2A—La2B—O1Aix—La1Bii | 143 (2) |
O2Biii—La1B—O1B—La1Aii | −108.9 (9) | O4B—La2B—O1Aix—La1Bviii | −41.7 (16) |
O2Biii—La1B—O1B—La2Aii | 132.7 (11) | O4B—La2B—O1Aix—La1Ax | −176.0 (11) |
O4Aiii—La1B—O1B—La1A | −69.1 (11) | O4B—La2B—O1Aix—La1Bii | 69.4 (9) |
O4Aiii—La1B—O1B—La1Aii | −179.7 (8) | O2A—La2B—O5Ax—La2Aviii | 59.2 (9) |
O4Aiii—La1B—O1B—La2Aii | 62.0 (12) | O2A—La2B—O5Ax—La1Ax | 158.6 (7) |
O1B—La1B—O5B—Ga1B | 116.0 (11) | O2A—La2B—O5Ax—Ga1Ax | −105.6 (14) |
O1B—La1B—O5B—La2Aii | −11.9 (8) | O2A—La2B—O5Bii—La2A | −71.1 (9) |
O1B—La1B—O5B—La2Bii | −118.4 (9) | O2A—La2B—O5Bii—La1Bii | −164.6 (6) |
O1Av—La1B—O5B—Ga1B | −123.5 (11) | O2A—La2B—O5Bii—Ga1Bii | 108.0 (13) |
O1Av—La1B—O5B—La2Aii | 108.7 (8) | O4B—La2B—O5Bii—La2A | −2.1 (8) |
O1Av—La1B—O5B—La2Bii | 2.1 (7) | O4B—La2B—O5Bii—La1Bii | −95.6 (7) |
O1Avi—La1B—O5B—Ga1B | 167.9 (11) | O4B—La2B—O5Bii—Ga1Bii | 177.0 (15) |
O1Avi—La1B—O5B—La2Aii | 40.1 (13) | O1Aix—La2B—O5Bii—La2A | 95.9 (9) |
O1Avi—La1B—O5B—La2Bii | −66.5 (12) | O5Ax—La2B—O5Bii—La2A | 169.6 (7) |
O2Biii—La1B—O5B—Ga1B | 50.3 (12) | O5A—Ga1A—O3A—Ga1B | 12 (2) |
O2Biii—La1B—O5B—La2Aii | −77.6 (10) | O5A—Ga1A—O3A—La1Aiii | 142.5 (9) |
O2Biii—La1B—O5B—La2Bii | 175.9 (8) | O5A—Ga1A—O3A—La2Aiii | −110.2 (10) |
O4Aiii—La1B—O5B—Ga1B | −11.2 (9) | O2Axi—Ga1A—O3A—Ga1B | −117 (2) |
O4Aiii—La1B—O5B—La2Aii | −139.0 (10) | O2Axi—Ga1A—O3A—La1Aiii | 14.3 (11) |
O4Aiii—La1B—O5B—La2Bii | 114.5 (9) | O2Axi—Ga1A—O3A—La2Aiii | 121.6 (10) |
O2Avii—La1B—O5B—Ga1B | −54.6 (12) | O4Biii—Ga1A—O3A—Ga1B | 118 (2) |
O2Avii—La1B—O5B—La2Aii | 177.6 (7) | O4Biii—Ga1A—O3A—La1Aiii | −111.2 (10) |
O2Avii—La1B—O5B—La2Bii | 71.0 (9) | O4Biii—Ga1A—O3A—La2Aiii | −3.8 (10) |
O1B—La1B—O1Av—La1Axvi | −177.9 (8) | O3A—Ga1A—O5A—La1A | 89.9 (10) |
O1B—La1B—O1Av—La2Bii | 60.3 (10) | O3A—Ga1A—O5A—La2Bx | −170.4 (12) |
O5B—La1B—O1Av—La1Axvi | 119.5 (9) | O3A—Ga1A—O5A—La2Aii | −8.3 (17) |
O5B—La1B—O1Av—La2Bii | −2.4 (8) | O2Axi—Ga1A—O5A—La1A | −155.6 (10) |
O1B—La1B—O1Avi—La2Bxvi | −129.4 (17) | O2Axi—Ga1A—O5A—La2Bx | −55.8 (18) |
O1B—La1B—O1Avi—La1Aii | 8.7 (9) | O2Axi—Ga1A—O5A—La2Aii | 106.3 (15) |
O5B—La1B—O1Avi—La2Bxvi | −179.7 (11) | O4Biii—Ga1A—O5A—La1A | −12.0 (11) |
O5B—La1B—O1Avi—La1Aii | −41.6 (15) | O4Biii—Ga1A—O5A—La2Bx | 87.8 (14) |
O1B—La1B—O2Biii—La1A | −1.3 (7) | O4Biii—Ga1A—O5A—La2Aii | −110.1 (13) |
O1B—La1B—O2Biii—La2Aiii | −104.1 (10) | O3A—Ga1A—O2Axi—La2Bxi | 92.7 (13) |
O1B—La1B—O2Biii—Ga1Biv | 100.3 (17) | O3A—Ga1A—O2Axi—La1Aiii | −12.4 (10) |
O5B—La1B—O2Biii—La1A | 61.1 (9) | O5A—Ga1A—O2Axi—La2Bxi | −31.7 (18) |
O5B—La1B—O2Biii—La2Aiii | −41.6 (12) | O5A—Ga1A—O2Axi—La1Aiii | −136.9 (10) |
O5B—La1B—O2Biii—Ga1Biv | 162.8 (14) | O3A—Ga1A—O4Biii—La1A | −103.7 (10) |
O1Avi—La1B—O2Biii—La1A | −74.1 (8) | O3A—Ga1A—O4Biii—La2Aiii | 3.8 (10) |
O4Aiii—La1B—O2Biii—La1A | 113.6 (8) | O3A—Ga1A—O4Biii—La2Biii | 127.7 (14) |
O2Avii—La1B—O2Biii—La1A | −174.6 (7) | O5A—Ga1A—O4Biii—La1A | 14.0 (12) |
O1B—La1B—O4Aiii—Ga1B | −42.0 (13) | O5A—Ga1A—O4Biii—La2Aiii | 121.4 (10) |
O1B—La1B—O4Aiii—La2Aiii | 60.5 (11) | O5A—Ga1A—O4Biii—La2Biii | −114.7 (15) |
O1B—La1B—O4Aiii—La2Bvii | 164.0 (9) | O2Axi—Ga1A—O4Biii—La1A | 155.8 (10) |
O5B—La1B—O4Aiii—Ga1B | 11.4 (9) | O5B—Ga1B—O3A—Ga1A | −9 (2) |
O5B—La1B—O4Aiii—La2Aiii | 113.8 (10) | O5B—Ga1B—O3A—La1Aiii | −141.8 (9) |
O5B—La1B—O4Aiii—La2Bvii | −142.6 (12) | O5B—Ga1B—O3A—La2Aiii | 114.2 (10) |
O1Av—La1B—O4Aiii—Ga1B | 79.7 (11) | O2Bxi—Ga1B—O3A—Ga1A | 118 (2) |
O2Biii—La1B—O4Aiii—Ga1B | −111.9 (12) | O2Bxi—Ga1B—O3A—La1Aiii | −15.2 (12) |
O2Avii—La1B—O4Aiii—Ga1B | 153.3 (13) | O2Bxi—Ga1B—O3A—La2Aiii | −119.1 (12) |
O5B—La1B—O2Avii—La1Axvi | −63.5 (9) | O4Aiii—Ga1B—O3A—Ga1A | −120 (2) |
O5B—La1B—O2Avii—La2Bvii | 40.1 (12) | O4Aiii—Ga1B—O3A—La1Aiii | 107.3 (11) |
O4A—La2A—O2B—Ga1Bxiv | −144.3 (17) | O4Aiii—Ga1B—O3A—La2Aiii | 3.3 (12) |
O4A—La2A—O2B—La1Aiv | 112.7 (10) | O3A—Ga1B—O5B—La1B | −89.2 (9) |
O4A—La2A—O2B—La1Biv | 10.1 (10) | O3A—Ga1B—O5B—La2Aii | 3.5 (17) |
O4B—La2A—O2B—Ga1Bxiv | 96.5 (15) | O3A—Ga1B—O5B—La2Bii | −178.7 (11) |
O4B—La2A—O2B—La1Aiv | −6.5 (8) | O2Bxi—Ga1B—O5B—La1B | 157.5 (10) |
O4B—La2A—O2B—La1Biv | −109.1 (11) | O2Bxi—Ga1B—O5B—La2Aii | −109.8 (15) |
O5Aii—La2A—O2B—Ga1Bxiv | −74.7 (16) | O2Bxi—Ga1B—O5B—La2Bii | 68.1 (17) |
O5Aii—La2A—O2B—La1Aiv | −177.7 (8) | O4Aiii—Ga1B—O5B—La1B | 15.0 (11) |
O5Aii—La2A—O2B—La1Biv | 79.7 (11) | O4Aiii—Ga1B—O5B—La2Aii | 107.7 (15) |
O5Bii—La2A—O2B—Ga1Bxiv | 28.8 (17) | O4Aiii—Ga1B—O5B—La2Bii | −74.4 (15) |
O5Bii—La2A—O2B—La1Aiv | −74.2 (10) | O3A—Ga1B—O2Bxi—La2Axi | −91.9 (15) |
O5Bii—La2A—O2B—La1Biv | −176.8 (9) | O3A—Ga1B—O2Bxi—La1Aiii | 13.4 (11) |
O3Aiv—La2A—O2B—Ga1Bxiv | 156.0 (15) | O3A—Ga1B—O2Bxi—La1Biii | 117.7 (15) |
O3Aiv—La2A—O2B—La1Aiv | 53.0 (9) | O5B—Ga1B—O2Bxi—La2Axi | 28 (2) |
O3Aiv—La2A—O2B—La1Biv | −49.7 (11) | O5B—Ga1B—O2Bxi—La1Aiii | 133.7 (11) |
O2B—La2A—O4A—La2Bxvi | 98.0 (10) | O5B—Ga1B—O2Bxi—La1Biii | −122.0 (17) |
O2B—La2A—O4A—La1Biv | −9.6 (9) | O3A—Ga1B—O4Aiii—La1B | 97.2 (10) |
O2B—La2A—O4A—Ga1Biv | −111.9 (14) | O3A—Ga1B—O4Aiii—La2Aiii | −3.2 (11) |
O4B—La2A—O4A—La2Bxvi | 169.3 (7) | O3A—Ga1B—O4Aiii—La2Bvii | −128 (3) |
O4B—La2A—O4A—La1Biv | 61.7 (10) | O5B—Ga1B—O4Aiii—La1B | −17.5 (13) |
O4B—La2A—O4A—Ga1Biv | −40.6 (14) | O5B—Ga1B—O4Aiii—La2Aiii | −117.9 (12) |
O1Bii—La2A—O4A—La2Bxvi | −84.4 (9) | O5B—Ga1B—O4Aiii—La2Bvii | 117 (3) |
O1Bii—La2A—O4A—La1Biv | 168.0 (9) | O2Bxi—Ga1B—O4Aiii—La1B | −159.7 (11) |
O1Bii—La2A—O4A—Ga1Biv | 65.7 (13) | | |
Symmetry codes: (i) x, y+1, z; (ii) −x+1, −y+1, −z+1; (iii) x, −y+3/2, z−1/2; (iv) x, −y+3/2, z+1/2; (v) x+1, y+1, z; (vi) −x+1, −y, −z+1; (vii) x+1, −y+3/2, z−1/2; (viii) x−1, y, z; (ix) −x, −y, −z+1; (x) −x, −y+1, −z+1; (xi) x, y, z−1; (xii) x, y−1, z; (xiii) x−1, y−1, z; (xiv) x, y, z+1; (xv) x−1, −y+3/2, z+1/2; (xvi) x+1, y, z. |
Experimental details
| (1) | (2) | (3) | (4) |
Crystal data |
Chemical formula | La2O5Ti | Ga0.2La2O4.9Ti0.8 | Ga0.5La2O4.75Ti0.5 | Ga0.7La2O4.65Ti0.3 |
Mr | 405.69 | 408.47 | 412.62 | 415.39 |
Crystal system, space group | Orthorhombic, Pnam | Orthorhombic, Pnam | Orthorhombic, Pnam | Orthorhombic, Pnam |
Temperature (K) | 293 | 293 | 293 | 293 |
a, b, c (Å) | 11.00713 (11), 11.40018 (11), 3.94377 (4) | 11.04452 (11), 11.28420 (11), 3.96519 (4) | 11.09937 (19), 11.14255 (17), 3.98321 (5) | 11.13674 (16), 11.06383 (15), 3.98631 (5) |
α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
V (Å3) | 494.88 (1) | 494.18 (1) | 492.63 (1) | 491.17 (1) |
Z | 4 | 4 | 4 | 4 |
Radiation type | Cu Kα, λ = 1.5418 Å | Cu Kα, λ = 1.5418 Å | Cu Kα, λ = 1.5418 Å | Cu Kα, λ = 1.5418 Å |
Specimen shape, size (mm) | Irregular, ? × ? × ? | Irregular, ? × ? × ? | Irregular, ? × ? × ? | Irregular, ? × ? × ? |
|
Data collection |
Diffractometer | Bruker AXS D4 Endeavor diffractometer | Bruker AXS D4 Endeavor diffractometer | Bruker AXS D4 Endeavor diffractometer | Bruker AXS D4 Endeavor diffractometer |
Specimen mounting | Flat plate | Flat plate | Flat plate | Flat plate |
Data collection mode | Reflection | Reflection | Reflection | Reflection |
Scan method | Step | Step | Step | Step |
2θ values (°) | 2θmin = 10 2θmax = 140 2θstep = 0.020 | 2θmin = 10 2θmax = 140 2θstep = 0.020 | 2θmin = 10 2θmax = 140 2θstep = 0.020 | 2θmin = 10 2θmax = 140 2θstep = 0.020 |
|
Refinement |
R factors and goodness of fit | Rp = 0.090, Rwp = 0.120, Rexp = 0.068, χ2 = 3.112 | Rp = 0.093, Rwp = 0.122, Rexp = 0.071, χ2 = 2.955 | Rp = 0.088, Rwp = 0.115, Rexp = 0.070, χ2 = 2.713 | Rp = 0.082, Rwp = 0.105, Rexp = 0.056, χ2 = 3.467 |
No. of data points | 6501 | 6501 | 6501 | 6501 |
No. of parameters | 33 | 33 | 33 | 33 |
No. of restraints | ? | ? | ? | ? |
| (5) | (6) | (7) |
Crystal data |
Chemical formula | Ga0.9La2O4.55Ti0.1 | Ga1.90La4O9.05Ti0.10 | Ga2La4O9 |
Mr | 418.16 | 837.68 | 839.08 |
Crystal system, space group | Orthorhombic, Pnam | Monoclinic, P21/c | Monoclinic, P21/c |
Temperature (K) | 293 | 293 | 293 |
a, b, c (Å) | 11.17394 (16), 10.99713 (14), 3.98992 (5) | 7.98014 (9), 11.19613 (14), 11.64676 (14) | 7.98082 (7), 11.20250 (11), 11.62961 (11) |
α, β, γ (°) | 90, 90, 90 | 90, 109.5310 (9), 90 | 90, 109.4874 (7), 90 |
V (Å3) | 490.29 (1) | 980.72 (2) | 980.19 (2) |
Z | 4 | 4 | 4 |
Radiation type | Cu Kα, λ = 1.5418 Å | Cu Kα, λ = 1.5418 Å | Cu Kα, λ = 1.5418 Å |
Specimen shape, size (mm) | Irregular, ? × ? × ? | Irregular, ? × ? × ? | Irregular, ? × ? × ? |
|
Data collection |
Diffractometer | Bruker AXS D4 Endeavor diffractometer | Bruker AXS D4 Endeavor diffractometer | Bruker AXS D4 Endeavor diffractometer |
Specimen mounting | Flat plate | Flat plate | Flat plate |
Data collection mode | Reflection | Reflection | Reflection |
Scan method | Step | Step | Step |
2θ values (°) | 2θmin = 10 2θmax = 140 2θstep = 0.020 | 2θmin = 10 2θmax = 140 2θstep = 0.020 | 2θmin = 10 2θmax = 140 2θstep = 0.020 |
|
Refinement |
R factors and goodness of fit | Rp = 0.084, Rwp = 0.109, Rexp = 0.057, χ2 = 3.709 | Rp = 0.067, Rwp = 0.090, Rexp = 0.055, χ2 = 2.654 | Rp = 0.062, Rwp = 0.086, Rexp = 0.060, χ2 = 2.079 |
No. of data points | 6501 | 6501 | 6501 |
No. of parameters | 33 | 63 | 63 |
No. of restraints | ? | ? | ? |
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